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113479-15-5 | 2-Propenoic acid, 3-(benzoylamino)-2-(mercaptomethyl)-, methyl ester
CAS No: 113479-15-5 Catalog No: AG0008QF MDL No:
Product Description
Catalog Number:
AG0008QF
Chemical Name:
2-Propenoic acid, 3-(benzoylamino)-2-(mercaptomethyl)-, methyl ester
CAS Number:
113479-15-5
Molecular Formula:
C12H13NO3S
Molecular Weight:
251.3015
IUPAC Name:
methyl 3-benzamido-2-(sulfanylmethyl)prop-2-enoate
InChI:
InChI=1S/C12H13NO3S/c1-16-12(15)10(8-17)7-13-11(14)9-5-3-2-4-6-9/h2-7,17H,8H2,1H3,(H,13,14)
InChI Key:
FHHGLOGGPZGSHW-UHFFFAOYSA-N
SMILES:
SCC(=CNC(=O)c1ccccc1)C(=O)OC
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
251.3g/mol
Monoisotopic Mass:
251.062g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
56.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.8
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