InChI=1/C8H6N2OS2/c9-8(12)7-2-1-6(13-7)5-3-4-11-10-5/h1-4H,(H2,9,12)

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Inherent Properties, Identifiers and References

ChemSpider ID:	2021489
Empirical Formula:	C₈H₆N₂OS₂
Molecular Weight:	210.276
Nominal Mass:	210 Da
Average Mass:	210.276 Da
Monoisotopic Mass:	209.992153 Da

Systematic Name:

5-isoxazol-3-ylthiophene-2-carbothioamide

SMILES:

S=C(c2sc(c1nocc1)cc2)N

InChI:

InChI=1/C8H6N2OS2/c9-8(12)7-2-1-6(13-7)5-3-4-11-10-5/h1-4H,(H2,9,12)

InChIKey:

KXKSVLZDNLHQOD-UHFFFAOYAO

Associated Data Sources and Commercial Suppliers

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 1.20 XLogP: 0.40	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.2	ACD/LogD (pH 7.4):	1.2
ACD/BCF (pH 5.5):	4.84	ACD/BCF (pH 7.4):	4.84
ACD/KOC (pH 5.5):	107.57	ACD/KOC (pH 7.4):	107.57
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	89.6 Å²
Index of Refraction:	1.685	Molar Refractivity:	55.81 cm³
Molar Volume:	146.7 cm³	Polarizability:	22.12 10^-24cm³
Surface Tension:	72.1 dyne/cm	Density:	1.432 g/cm³
Flash Point:	213.9 °C	Enthalpy of Vaporization:	68.55 kJ/mol
Boiling Point:	430.1 °C at 760 mmHg	Vapour Pressure:	1.33E-07 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-006  (Modified Grain method)
    Subcooled liquid VP: 8.81E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.148e+004
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17590 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.024E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.9379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2461
   Biowin6 (MITI Non-Linear Model):   0.1017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0117 Pa (8.81E-005 mm Hg)
  Log Koa (Koawin est  ): 9.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  0.00105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00914 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.0778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6704 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  720.5
      Log Koc:  2.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.936E+006  hours   (2.057E+005 days)
    Half-Life from Model Lake : 5.385E+007  hours   (2.244E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00199         4.53         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 3, 1, 0, 0, 0, 1, 0, 0, 0, 0, 3, 0, 3, 10, 0, 0, 2, 1, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	SRC, tyrosine kinase SRC	2src	1.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	1.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	1.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.99
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.97
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.97
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.90
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.86
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.84
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.83
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.71
Serine Proteases	FXa, factor Xa	1f0r	0.65
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.36
Kinases	EGFr, epidermal growth factor receptor	1m17	0.15
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.12
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00