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73311-58-7 | 2-Butenoic acid, 3-methyl-4-(phenylthio)-, methyl ester, (E)-
CAS No: 73311-58-7 Catalog No: AG005F7D MDL No:
Product Description
Catalog Number:
AG005F7D
Chemical Name:
2-Butenoic acid, 3-methyl-4-(phenylthio)-, methyl ester, (E)-
CAS Number:
73311-58-7
Molecular Formula:
C12H14O2S
Molecular Weight:
222.3034
IUPAC Name:
methyl (E)-3-methyl-4-phenylsulfanylbut-2-enoate
InChI:
InChI=1S/C12H14O2S/c1-10(8-12(13)14-2)9-15-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3/b10-8+
InChI Key:
UHNQTARJKOYHKB-CSKARUKUSA-N
SMILES:
COC(=O)/C=C(/CSc1ccccc1)\C
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
222.071g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.302g/mol
Monoisotopic Mass:
222.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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