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Search term: BUIIFVBUEBHYHB (Found by InChIKey (skeleton match))

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1-Nitro-2-(vinylsulfanyl)benzene

ChemSpider ID: 21408369
Molecular Formula: C₈H₇NO₂S
Monoisotopic mass: 181.020004272461 Da
Systematic name

1-Nitro-2-(vinylsulfanyl)benzene
SMILES and InChIs

SMILES:

C=CSc1ccccc1[N+]([O-])=O Copied

Std. InChI:

InChI=1S/C8H7NO2S/c1-2-12-8-6-4-3-5-7(8)9(10)11/h2-6H,1H2 Copied

Std. InChIKey:

BUIIFVBUEBHYHB-UHFFFAOYSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.967	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.97	ACD/LogD (pH 7.4):	1.97
ACD/BCF (pH 5.5):	18.41	ACD/BCF (pH 7.4):	18.41
ACD/KOC (pH 5.5):	280.01	ACD/KOC (pH 7.4):	280.01
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	71.12 Å²
Index of Refraction:	1.607	Molar Refractivity:	49.825 cm³
Molar Volume:	144.242 cm³	Polarizability:	19.752 10^-24cm³
Surface Tension:	49.3680000305176 dyne/cm	Density:	1.256 g/cm³
Flash Point:	123.478 °C	Enthalpy of Vaporization:	49.844 kJ/mol
Boiling Point:	280.559 °C at 760 mmHg	Vapour Pressure:	0.00600000005215406 mmHg at 25°C

Click to predict properties on the Chemicalize site

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