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82353-27-3 | 2-Pentenoic acid, 3-methyl-5-(phenylthio)-, ethyl ester, (Z)-
CAS No: 82353-27-3 Catalog No: AG004YMU MDL No:
Product Description
Catalog Number:
AG004YMU
Chemical Name:
2-Pentenoic acid, 3-methyl-5-(phenylthio)-, ethyl ester, (Z)-
CAS Number:
82353-27-3
Molecular Formula:
C14H18O2S
Molecular Weight:
250.3565
IUPAC Name:
ethyl 3-methyl-5-phenylsulfanylpent-2-enoate
InChI:
InChI=1S/C14H18O2S/c1-3-16-14(15)11-12(2)9-10-17-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3
InChI Key:
UPODQTFUFHLNIG-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C=C(\CCSc1ccccc1)/C
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.103g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.356g/mol
Monoisotopic Mass:
250.103g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4
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