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88088-09-9 | 3-Pentenoic acid, 4-(phenylthio)-2,2-dipropyl-, butyl ester, (E)-
CAS No: 88088-09-9 Catalog No: AG004EQI MDL No:
Product Description
Catalog Number:
AG004EQI
Chemical Name:
3-Pentenoic acid, 4-(phenylthio)-2,2-dipropyl-, butyl ester, (E)-
CAS Number:
88088-09-9
Molecular Formula:
C21H32O2S
Molecular Weight:
348.5426
IUPAC Name:
butyl 4-phenylsulfanyl-2,2-dipropylpent-3-enoate
InChI:
InChI=1S/C21H32O2S/c1-5-8-16-23-20(22)21(14-6-2,15-7-3)17-18(4)24-19-12-10-9-11-13-19/h9-13,17H,5-8,14-16H2,1-4H3
InChI Key:
WZBYSRYYKQXCAF-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)OCCCC)(/C=C(/Sc1ccccc1)\C)CCC
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.212g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
348.545g/mol
Monoisotopic Mass:
348.212g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6.9
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