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132035-65-5 | Butanoic acid, 3-(acetylthio)-3-methyl-
CAS No: 132035-65-5 Catalog No: AG001039 MDL No:
Product Description
Catalog Number:
AG001039
Chemical Name:
Butanoic acid, 3-(acetylthio)-3-methyl-
CAS Number:
132035-65-5
Molecular Formula:
C7H12O3S
Molecular Weight:
176.2334
IUPAC Name:
3-acetylsulfanyl-3-methylbutanoic acid
InChI:
InChI=1S/C7H12O3S/c1-5(8)11-7(2,3)4-6(9)10/h4H2,1-3H3,(H,9,10)
InChI Key:
DFDCMPQRSJDEMS-UHFFFAOYSA-N
SMILES:
OC(=O)CC(SC(=O)C)(C)C
Properties
Complexity:
175
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.051g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.23g/mol
Monoisotopic Mass:
176.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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