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88087-96-1 | 3-Butenoic acid, 4-(phenylthio)-, ethyl ester, (Z)-
CAS No: 88087-96-1 Catalog No: AG004EQN MDL No:
Product Description
Catalog Number:
AG004EQN
Chemical Name:
3-Butenoic acid, 4-(phenylthio)-, ethyl ester, (Z)-
CAS Number:
88087-96-1
Molecular Formula:
C12H14O2S
Molecular Weight:
222.3034
IUPAC Name:
ethyl 4-phenylsulfanylbut-3-enoate
InChI:
InChI=1S/C12H14O2S/c1-2-14-12(13)9-6-10-15-11-7-4-3-5-8-11/h3-8,10H,2,9H2,1H3
InChI Key:
OBFSJZPGBKDQAA-UHFFFAOYSA-N
SMILES:
CCOC(=O)C/C=C\Sc1ccccc1
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
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:
6
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.9
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