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139719-26-9 | Hexanoic acid, 2-(acetylthio)-5-methyl-
CAS No: 139719-26-9 Catalog No: AG001BKP MDL No:
Product Description
Catalog Number:
AG001BKP
Chemical Name:
Hexanoic acid, 2-(acetylthio)-5-methyl-
CAS Number:
139719-26-9
Molecular Formula:
C9H16O3S
Molecular Weight:
204.2865
IUPAC Name:
2-acetylsulfanyl-5-methylhexanoic acid
InChI:
InChI=1S/C9H16O3S/c1-6(2)4-5-8(9(11)12)13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
InChI Key:
UBHABFFRHSJBSJ-UHFFFAOYSA-N
SMILES:
CC(CCC(C(=O)O)SC(=O)C)C
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.082g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.284g/mol
Monoisotopic Mass:
204.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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