Home Nitriles Butanenitrile, 3-methyl-2-(phenylthio)-

Butanenitrile, 3-methyl-2-(phenylthio)-

CAS No.:
89278-07-9
Catalog Number:
AG00416R
Molecular Formula:
C11H13NS
Molecular Weight:
191.2926
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Product Description
Catalog Number:
AG00416R
Chemical Name:
Butanenitrile, 3-methyl-2-(phenylthio)-
CAS Number:
89278-07-9
Molecular Formula:
C11H13NS
Molecular Weight:
191.2926
MDL Number:
MFCD00962878
IUPAC Name:
3-methyl-2-phenylsulfanylbutanenitrile
InChI:
InChI=1S/C11H13NS/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChI Key:
YNWVOJRXOQBHOY-UHFFFAOYSA-N
SMILES:
CC(C(Sc1ccccc1)C#N)C
Properties
Complexity:
186  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.077g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.292g/mol
Monoisotopic Mass:
191.077g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
49.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6  
Properties