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2-(Ethylsulfanyl)-2-phenylpropanenitrile

ChemSpider ID: 21404845
Molecular Formula: C₁₁H₁₃NS
Monoisotopic mass: 191.076995849609 Da
Systematic name

2-(Ethylsulfanyl)-2-phenylpropanenitrile
SMILES and InChIs

SMILES:

N#CC(C)(SCC)c1ccccc1 Copied

Std. InChI:

InChI=1S/C11H13NS/c1-3-13-11(2,9-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3 Copied

Std. InChIKey:

OGZNBHCUIUQEDB-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:	3.073	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.07	ACD/LogD (pH 7.4):	3.07
ACD/BCF (pH 5.5):	127.60	ACD/BCF (pH 7.4):	127.60
ACD/KOC (pH 5.5):	1119.38	ACD/KOC (pH 7.4):	1119.38
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	49.09 Å²
Index of Refraction:	1.548	Molar Refractivity:	57.183 cm³
Molar Volume:	179.98 cm³	Polarizability:	22.669 10^-24cm³
Surface Tension:	40.5060005187988 dyne/cm	Density:	1.063 g/cm³
Flash Point:	122.004 °C	Enthalpy of Vaporization:	51.673 kJ/mol
Boiling Point:	278.121 °C at 760 mmHg	Vapour Pressure:	0.00400000018998981 mmHg at 25°C

Click to predict properties on the Chemicalize site

Spectra

CIFs

Data Sources

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