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817166-89-5 | Benzenepentanoic acid, 4-(methylthio)-
CAS No: 817166-89-5 Catalog No: AG005J0D MDL No:
Product Description
Catalog Number:
AG005J0D
Chemical Name:
Benzenepentanoic acid, 4-(methylthio)-
CAS Number:
817166-89-5
Molecular Formula:
C12H16O2S
Molecular Weight:
224.3192
IUPAC Name:
5-(4-methylsulfanylphenyl)pentanoic acid
InChI:
InChI=1S/C12H16O2S/c1-15-11-8-6-10(7-9-11)4-2-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChI Key:
KQORHZLBZAIDMH-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)CCCCC(=O)O
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.087g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.318g/mol
Monoisotopic Mass:
224.087g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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