Ads on ChemSpider

ChemZoo Consultancy Services

SKS Science Products

Place Your Ad Here

This record is deprecated and may be removed soon.

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	10785093
Empirical Formula:	C₇H₄N₂OS₂
Molecular Weight:	196.2495
Nominal Mass:	196 Da
Average Mass:	196.2495 Da
Monoisotopic Mass:	195.976503 Da

Systematic Name:

1,2,3-benzothiadiazole-7-carbothioic O-acid

SMILES:

OC(=S)c1cccc2nnsc12

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:	ACD/LogP: 1.62	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	106.34 Å²
Index of Refraction:	1.834	Molar Refractivity:	52.85 cm³
Molar Volume:	119.8 cm³	Polarizability:	20.95 10^-24cm³
Surface Tension:	107.6 dyne/cm	Density:	1.637 g/cm³
Flash Point:	188 °C	Enthalpy of Vaporization:	67.12 kJ/mol
Boiling Point:	387.3 °C at 760 mmHg	Vapour Pressure:	1.08E-06 mmHg at 25°C