2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid

C9H9ClO2S — CID 172693927

IUPAC2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid
SMILESCc1ccc(C(S)C(=O)O)cc1Cl
InChIInChI=1S/C9H9ClO2S/c1-5-2-3-6(4-7(5)10)8(13)9(11)12/h2-4,8,13H,1H3,(H,11,12)
InChIKeyCBFDBGDFCXVZOU-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.70
Rot. Bonds2

About 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid

2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid (PubChem CID 172693927) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid
PubChem CID172693927
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid
SMILESCc1ccc(C(S)C(=O)O)cc1Cl
InChIInChI=1S/C9H9ClO2S/c1-5-2-3-6(4-7(5)10)8(13)9(11)12/h2-4,8,13H,1H3,(H,11,12)
InChIKeyCBFDBGDFCXVZOU-UHFFFAOYSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.70
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

2-(3-chloro-4-methylphenyl)-2-sulfanylacetamide
CID 173431236
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447
2-(3-chloro-4-methylphenyl)-2-methoxyacetic acid
CID 106819374
2-(3-chloro-4-methylphenyl)-2-(cyclopentylamino)acetic acid
CID 106817713
2-(3-chloro-4-methylphenyl)-2-(2-methylanilino)acetic acid
CID 106817671
2-chloro-2-(3-chloro-4-methylphenyl)-N,N-dimethylacetamide
CID 106818464
2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid
CID 106817664
2-(3-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propanoic acid
CID 83954730
(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
CID 106817778
5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106946508
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid (CID 172693927) is 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid is Cc1ccc(C(S)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid?
The InChIKey is CBFDBGDFCXVZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-5-2-3-6(4-7(5)10)8(13)9(11)12/h2-4,8,13H,1H3,(H,11,12).
What are the key properties of 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid?
2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid has a molecular weight of 216.69 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid is sourced from PubChem (CID 172693927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).