InChI=1/C7H4N2OS2/c10-9-12-7-8-5-3-1-2-4-6(5)11-7/h1-4H

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Inherent Properties, Identifiers and References

ChemSpider ID:	14288478
Empirical Formula:	C₇H₄N₂OS₂
Molecular Weight:	196.2495
Nominal Mass:	196 Da
Average Mass:	196.2495 Da
Monoisotopic Mass:	195.976503 Da

Systematic Name:

2-nitrososulfanyl-1,3-benzothiazole

SMILES:

O=NSc1nc2ccccc2s1

InChI:

InChI=1/C7H4N2OS2/c10-9-12-7-8-5-3-1-2-4-6(5)11-7/h1-4H

InChIKey:

XQSYZPYRZRCQKA-UHFFFAOYAT

(Details...)

Predicted Properties

LogP:	ACD/LogP: 3.66	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.66	ACD/LogD (pH 7.4):	3.66
ACD/BCF (pH 5.5):	358.08	ACD/BCF (pH 7.4):	358.08
ACD/KOC (pH 5.5):	2342.84	ACD/KOC (pH 7.4):	2342.84
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	95.86 Å²
Index of Refraction:	1.786	Molar Refractivity:	52.28 cm³
Molar Volume:	123.8 cm³	Polarizability:	20.72 10^-24cm³
Surface Tension:	70.6 dyne/cm	Density:	1.58 g/cm³
Flash Point:	158 °C	Enthalpy of Vaporization:	55.79 kJ/mol
Boiling Point:	337.6 °C at 760 mmHg	Vapour Pressure:	0.000203 mmHg at 25°C