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138942-40-2 | 5-Hexenenitrile, 6-(phenylthio)-, (E)- (9CI)
CAS No: 138942-40-2 Catalog No: AG0019W5 MDL No:
Product Description
Catalog Number:
AG0019W5
Chemical Name:
5-Hexenenitrile, 6-(phenylthio)-, (E)- (9CI)
CAS Number:
138942-40-2
Molecular Formula:
C12H13NS
Molecular Weight:
203.3033
IUPAC Name:
6-phenylsulfanylhex-5-enenitrile
InChI:
InChI=1S/C12H13NS/c13-10-6-1-2-7-11-14-12-8-4-3-5-9-12/h3-5,7-9,11H,1-2,6H2
InChI Key:
CTMKIORCARAJIN-UHFFFAOYSA-N
SMILES:
N#CCCC/C=C/Sc1ccccc1
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.077g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.303g/mol
Monoisotopic Mass:
203.077g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
49.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.1
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