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16022-42-7 | Carbamodithioic acid, N-(phenylmethyl)-, 2-cyanoethyl ester
CAS No: 16022-42-7 Catalog No: AG001RS4 MDL No:
Product Description
Catalog Number:
AG001RS4
Chemical Name:
Carbamodithioic acid, N-(phenylmethyl)-, 2-cyanoethyl ester
CAS Number:
16022-42-7
Molecular Formula:
C11H12N2S2
Molecular Weight:
236.3564
IUPAC Name:
2-cyanoethyl N-benzylcarbamodithioate
InChI:
InChI=1S/C11H12N2S2/c12-7-4-8-15-11(14)13-9-10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2,(H,13,14)
InChI Key:
KBPACQNXFDRNHZ-UHFFFAOYSA-N
SMILES:
N#CCCSC(=S)NCc1ccccc1
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.044g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.351g/mol
Monoisotopic Mass:
236.044g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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