Home Nitriles 4-(butan-2-ylsulfanyl)benzonitrile

4-(butan-2-ylsulfanyl)benzonitrile

CAS No.:
186368-00-3
Catalog Number:
AG01C4HX
Molecular Formula:
C11H13NS
Molecular Weight:
191.2926
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Product Description
Catalog Number:
AG01C4HX
Chemical Name:
4-(butan-2-ylsulfanyl)benzonitrile
CAS Number:
186368-00-3
Molecular Formula:
C11H13NS
Molecular Weight:
191.2926
MDL Number:
MFCD11136351
IUPAC Name:
4-butan-2-ylsulfanylbenzonitrile
InChI:
InChI=1S/C11H13NS/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9H,3H2,1-2H3
InChI Key:
YZHQPTUFAUXWOY-UHFFFAOYSA-N
SMILES:
CCC(Sc1ccc(cc1)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:
3.5  
Properties