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129602-93-3 | Benzeneacetic acid, α-methyl-4-[(1-methylethyl)thio]-
CAS No: 129602-93-3 Catalog No: AG000Z86 MDL No:
Product Description
Catalog Number:
AG000Z86
Chemical Name:
Benzeneacetic acid, α-methyl-4-[(1-methylethyl)thio]-
CAS Number:
129602-93-3
Molecular Formula:
C12H16O2S
Molecular Weight:
224.3192
IUPAC Name:
2-(4-propan-2-ylsulfanylphenyl)propanoic acid
InChI:
InChI=1S/C12H16O2S/c1-8(2)15-11-6-4-10(5-7-11)9(3)12(13)14/h4-9H,1-3H3,(H,13,14)
InChI Key:
ROMJDXPPIZDMLO-UHFFFAOYSA-N
SMILES:
CC(Sc1ccc(cc1)C(C(=O)O)C)C
Properties
Complexity:
208
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:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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