2-(3-methylsulfanylphenyl)acetic acid

C9H10O2S — CID 2737461

IUPAC2-(3-methylsulfanylphenyl)acetic acid
SMILESCSc1cccc(CC(=O)O)c1
InChIInChI=1S/C9H10O2S/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyAKYCOAMUNLESIH-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.04
Rot. Bonds3

About 2-(3-methylsulfanylphenyl)acetic acid

2-(3-methylsulfanylphenyl)acetic acid (PubChem CID 2737461) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-(3-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylphenyl)acetic acid
PubChem CID2737461
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-(3-methylsulfanylphenyl)acetic acid
SMILESCSc1cccc(CC(=O)O)c1
InChIInChI=1S/C9H10O2S/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyAKYCOAMUNLESIH-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(3-methylsulfanylphenyl)acetic acid (CID 2737461) is 2-(3-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(3-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(3-methylsulfanylphenyl)acetic acid is CSc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-(3-methylsulfanylphenyl)acetic acid?
The InChIKey is AKYCOAMUNLESIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(3-methylsulfanylphenyl)acetic acid?
2-(3-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-(3-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 2737461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).