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88152-48-1 | Benzeneacetamide, N-(3-mercapto-1-oxo-2-butenyl)-
CAS No: 88152-48-1 Catalog No: AG004E80 MDL No:
Product Description
Catalog Number:
AG004E80
Chemical Name:
Benzeneacetamide, N-(3-mercapto-1-oxo-2-butenyl)-
CAS Number:
88152-48-1
Molecular Formula:
C12H13NO2S
Molecular Weight:
235.3021
IUPAC Name:
N-(2-phenylacetyl)-3-sulfanylbut-2-enamide
InChI:
InChI=1S/C12H13NO2S/c1-9(16)7-11(14)13-12(15)8-10-5-3-2-4-6-10/h2-7,16H,8H2,1H3,(H,13,14,15)
InChI Key:
CWIHOUJIYDTTGT-UHFFFAOYSA-N
SMILES:
O=C(Cc1ccccc1)NC(=O)C=C(S)C
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.067g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
235.301g/mol
Monoisotopic Mass:
235.067g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.7
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