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86895-88-7 | 2-Butenoic acid, 2,3-dimethyl-4-(phenylthio)-, methyl ester, (Z)-
CAS No: 86895-88-7 Catalog No: AG004PDB MDL No:
Product Description
Catalog Number:
AG004PDB
Chemical Name:
2-Butenoic acid, 2,3-dimethyl-4-(phenylthio)-, methyl ester, (Z)-
CAS Number:
86895-88-7
Molecular Formula:
C13H16O2S
Molecular Weight:
236.3299
IUPAC Name:
methyl 2,3-dimethyl-4-phenylsulfanylbut-2-enoate
InChI:
InChI=1S/C13H16O2S/c1-10(11(2)13(14)15-3)9-16-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChI Key:
HFDFFVOFZMHVNB-UHFFFAOYSA-N
SMILES:
COC(=O)/C(=C(\CSc1ccccc1)/C)/C
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.087g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.329g/mol
Monoisotopic Mass:
236.087g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.6
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