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139579-12-7 | 12-Octadecenoic acid, 9,10-bis(methylthio)-, methyl ester
CAS No: 139579-12-7 Catalog No: AG001BAM MDL No:
Product Description
Catalog Number:
AG001BAM
Chemical Name:
12-Octadecenoic acid, 9,10-bis(methylthio)-, methyl ester
CAS Number:
139579-12-7
Molecular Formula:
C21H40O2S2
Molecular Weight:
388.6711
IUPAC Name:
methyl 9,10-bis(methylsulfanyl)octadec-12-enoate
InChI:
InChI=1S/C21H40O2S2/c1-5-6-7-8-10-13-16-19(24-3)20(25-4)17-14-11-9-12-15-18-21(22)23-2/h10,13,19-20H,5-9,11-12,14-18H2,1-4H3
InChI Key:
MNPYCDNUSUGXLL-UHFFFAOYSA-N
SMILES:
CCCCCC=CCC(C(CCCCCCCC(=O)OC)SC)SC
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.247g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
388.669g/mol
Monoisotopic Mass:
388.247g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
7.6
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