2-(2-sulfanylphenyl)acetic acid

C8H8O2S — CID 5127525

IUPAC2-(2-sulfanylphenyl)acetic acid
SMILESO=C(O)Cc1ccccc1S
InChIInChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)
InChIKeyQUCMZSJETXEAMC-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.60
Rot. Bonds2

About 2-(2-sulfanylphenyl)acetic acid

2-(2-sulfanylphenyl)acetic acid (PubChem CID 5127525) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-(2-sulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfanylphenyl)acetic acid
PubChem CID5127525
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name2-(2-sulfanylphenyl)acetic acid
SMILESO=C(O)Cc1ccccc1S
InChIInChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)
InChIKeyQUCMZSJETXEAMC-UHFFFAOYSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Phenylacetic Acid
CID 999
Benzenepropanoic acid
CID 107
4-Phenylbutyric Acid
CID 4775
2-Phenylpropionic acid
CID 10296
2-Mercaptobenzoic Acid
CID 5443
Benzenepentanoic acid
CID 16757
2-Phenylbutyric Acid
CID 7012
p-Tolylacetic acid
CID 248474
Thiomandelic acid
CID 10464709
2-(4-Fluorophenyl)acetic acid
CID 9837
Ethylmercury thiosalicylate
CID 67361
Benzeneacetic acid, 2-fluoro-
CID 67979

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylphenyl)acetic acid?
The IUPAC name of 2-(2-sulfanylphenyl)acetic acid (CID 5127525) is 2-(2-sulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(2-sulfanylphenyl)acetic acid?
The canonical SMILES for 2-(2-sulfanylphenyl)acetic acid is O=C(O)Cc1ccccc1S.
What is the InChIKey of 2-(2-sulfanylphenyl)acetic acid?
The InChIKey is QUCMZSJETXEAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10).
What are the key properties of 2-(2-sulfanylphenyl)acetic acid?
2-(2-sulfanylphenyl)acetic acid has a molecular weight of 168.22 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylphenyl)acetic acid is sourced from PubChem (CID 5127525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).