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100523-79-3 | Hexanoic acid, 5-mercapto-
CAS No: 100523-79-3 Catalog No: AG00029C MDL No:
Product Description
Catalog Number:
AG00029C
Chemical Name:
Hexanoic acid, 5-mercapto-
CAS Number:
100523-79-3
Molecular Formula:
C6H12O2S
Molecular Weight:
148.2233
IUPAC Name:
5-sulfanylhexanoic acid
InChI:
InChI=1S/C6H12O2S/c1-5(9)3-2-4-6(7)8/h5,9H,2-4H2,1H3,(H,7,8)
InChI Key:
YMWIFMOWFYNQMF-UHFFFAOYSA-N
SMILES:
CC(CCCC(=O)O)S
Properties
Complexity:
93.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
148.056g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
148.22g/mol
Monoisotopic Mass:
148.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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