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88088-04-4 | 3-Hexenoic acid, 2-ethyl-2-methyl-4-(phenylthio)-, methyl ester, (E)-
CAS No: 88088-04-4 Catalog No: AG004EQL MDL No:
Product Description
Catalog Number:
AG004EQL
Chemical Name:
3-Hexenoic acid, 2-ethyl-2-methyl-4-(phenylthio)-, methyl ester, (E)-
CAS Number:
88088-04-4
Molecular Formula:
C16H22O2S
Molecular Weight:
278.4097
IUPAC Name:
methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate
InChI:
InChI=1S/C16H22O2S/c1-5-13(19-14-10-8-7-9-11-14)12-16(3,6-2)15(17)18-4/h7-12H,5-6H2,1-4H3
InChI Key:
UDWNBADMDDSGOF-UHFFFAOYSA-N
SMILES:
CC/C(=C\C(C(=O)OC)(CC)C)/Sc1ccccc1
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.134g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
278.41g/mol
Monoisotopic Mass:
278.134g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
4.7
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