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88525-36-4 | Butanethioic acid, 2-methyl-, S-butyl ester
CAS No: 88525-36-4 Catalog No: AG004756 MDL No:
Product Description
Catalog Number:
AG004756
Chemical Name:
Butanethioic acid, 2-methyl-, S-butyl ester
CAS Number:
88525-36-4
Molecular Formula:
C9H18OS
Molecular Weight:
174.3036
IUPAC Name:
S-butyl 2-methylbutanethioate
InChI:
InChI=1S/C9H18OS/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3
InChI Key:
HDPMBIQINHAMLO-UHFFFAOYSA-N
SMILES:
CCCCSC(=O)C(CC)C
Properties
Complexity:
112
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.108g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
174.302g/mol
Monoisotopic Mass:
174.108g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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