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Inherent Properties, Identifiers and References

ChemSpider ID:	16788293
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 S-acid

SMILES:

O=C(S)c1cccc2nnsc12

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:	ACD/LogP: 2.06	# 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:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	109.89 Å²
Index of Refraction:	1.742	Molar Refractivity:	51.95 cm³
Molar Volume:	128.5 cm³	Polarizability:	20.59 10^-24cm³
Surface Tension:	76.2 dyne/cm	Density:	1.526 g/cm³
Flash Point:	163.9 °C	Enthalpy of Vaporization:	59.18 kJ/mol
Boiling Point:	347.5 °C at 760 mmHg	Vapour Pressure:	5.37E-05 mmHg at 25°C