2-hydroxy-3-(1-sulfanylethyl)benzoic acid

C9H10O3S — CID 88637465

IUPAC2-hydroxy-3-(1-sulfanylethyl)benzoic acid
SMILESCC(S)c1cccc(C(=O)O)c1O
InChIInChI=1S/C9H10O3S/c1-5(13)6-3-2-4-7(8(6)10)9(11)12/h2-5,10,13H,1H3,(H,11,12)
InChIKeyRDCBXMXTPYJWEI-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.08
Rot. Bonds2

About 2-hydroxy-3-(1-sulfanylethyl)benzoic acid

2-hydroxy-3-(1-sulfanylethyl)benzoic acid (PubChem CID 88637465) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-hydroxy-3-(1-sulfanylethyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(1-sulfanylethyl)benzoic acid
PubChem CID88637465
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-hydroxy-3-(1-sulfanylethyl)benzoic acid
SMILESCC(S)c1cccc(C(=O)O)c1O
InChIInChI=1S/C9H10O3S/c1-5(13)6-3-2-4-7(8(6)10)9(11)12/h2-5,10,13H,1H3,(H,11,12)
InChIKeyRDCBXMXTPYJWEI-UHFFFAOYSA-N
XLogP2.08
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-(1-sulfanylethyl)benzoic 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

2-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]benzoic acid
CID 67582989
2-hydroxy-3-[1-[4-(1-phenylethyl)phenyl]ethyl]benzoic acid
CID 19033709
3-benzhydryl-2-hydroxybenzoic acid;zinc
CID 70592549
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
3-(1-aminoprop-2-enyl)-2-hydroxybenzoic acid
CID 70184643
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
2-hydroxy-3-prop-1-en-2-ylbenzoic acid
CID 11423898
CID 70118129
CID 70118129
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-sulfanylethyl)benzoic acid?
The IUPAC name of 2-hydroxy-3-(1-sulfanylethyl)benzoic acid (CID 88637465) is 2-hydroxy-3-(1-sulfanylethyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-(1-sulfanylethyl)benzoic acid?
The canonical SMILES for 2-hydroxy-3-(1-sulfanylethyl)benzoic acid is CC(S)c1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-(1-sulfanylethyl)benzoic acid?
The InChIKey is RDCBXMXTPYJWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-5(13)6-3-2-4-7(8(6)10)9(11)12/h2-5,10,13H,1H3,(H,11,12).
What are the key properties of 2-hydroxy-3-(1-sulfanylethyl)benzoic acid?
2-hydroxy-3-(1-sulfanylethyl)benzoic acid has a molecular weight of 198.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-sulfanylethyl)benzoic acid is sourced from PubChem (CID 88637465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).