2-(4-methylsulfanylphenyl)acetic acid

C9H10O2S — CID 4983912

IUPAC2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyAHMLFHMRRBJCRM-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.04
Rot. Bonds3

About 2-(4-methylsulfanylphenyl)acetic acid

2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 4983912) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)acetic acid
PubChem CID4983912
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyAHMLFHMRRBJCRM-UHFFFAOYSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10464709
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4-(Methylthio)benzoic acid
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2,2'-Sulfanediylbis(phenylacetic acid)
CID 269264
(2r)-Phenyl(Sulfanyl)ethanoic Acid
CID 11263722
4-(Ethylthio)benzoic acid
CID 83231
2-Mercaptophenylacetic acid
CID 5127525
4-Mesylphenylacetic acid
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(Z)-2'-des-methyl sulindac sulfide
CID 44224199
4-[(1-Carboxypropyl)thio]benzoic acid
CID 2876026
2-Desmethylsulindac Sulfide
CID 11688434

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-methylsulfanylphenyl)acetic acid (CID 4983912) is 2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is AHMLFHMRRBJCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(4-methylsulfanylphenyl)acetic acid?
2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 182.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 4983912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).