4-ethyl-3-sulfanylbenzoic acid

C9H10O2S — CID 91874390

IUPAC4-ethyl-3-sulfanylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S
InChIInChI=1S/C9H10O2S/c1-2-6-3-4-7(9(10)11)5-8(6)12/h3-5,12H,2H2,1H3,(H,10,11)
InChIKeyAQJPUDIUYVNZAN-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.24
Rot. Bonds2

About 4-ethyl-3-sulfanylbenzoic acid

4-ethyl-3-sulfanylbenzoic acid (PubChem CID 91874390) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 4-ethyl-3-sulfanylbenzoic acid.

Molecular Properties

Compound Name4-ethyl-3-sulfanylbenzoic acid
PubChem CID91874390
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name4-ethyl-3-sulfanylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S
InChIInChI=1S/C9H10O2S/c1-2-6-3-4-7(9(10)11)5-8(6)12/h3-5,12H,2H2,1H3,(H,10,11)
InChIKeyAQJPUDIUYVNZAN-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-bis(sulfanyl)benzoic acid
CID 46916122
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
4-chloro-3-ethylbenzoic acid
CID 21412279
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
1-(3-ethyl-4-sulfanylphenyl)propan-1-one
CID 130877181
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
CID 55295793
2-ethyl-5-methylbenzenethiol
CID 91873863
4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid
CID 146474530
(4-carboxy-2-sulfanylphenyl)azanium chloride
CID 11217986
ethane;4-(methylamino)-3-sulfanylbenzoic acid
CID 143465349

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-sulfanylbenzoic acid?
The IUPAC name of 4-ethyl-3-sulfanylbenzoic acid (CID 91874390) is 4-ethyl-3-sulfanylbenzoic acid.
What is the SMILES notation for 4-ethyl-3-sulfanylbenzoic acid?
The canonical SMILES for 4-ethyl-3-sulfanylbenzoic acid is CCc1ccc(C(=O)O)cc1S.
What is the InChIKey of 4-ethyl-3-sulfanylbenzoic acid?
The InChIKey is AQJPUDIUYVNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-6-3-4-7(9(10)11)5-8(6)12/h3-5,12H,2H2,1H3,(H,10,11).
What are the key properties of 4-ethyl-3-sulfanylbenzoic acid?
4-ethyl-3-sulfanylbenzoic acid has a molecular weight of 182.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-sulfanylbenzoic acid is sourced from PubChem (CID 91874390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).