2,3-bis(sulfanylmethyl)benzoic acid

C9H10O2S2 — CID 134500580

IUPAC2,3-bis(sulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS)c1CS
InChIInChI=1S/C9H10O2S2/c10-9(11)7-3-1-2-6(4-12)8(7)5-13/h1-3,12-13H,4-5H2,(H,10,11)
InChIKeyLJMJMODOKKJHMD-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.24
Rot. Bonds3

About 2,3-bis(sulfanylmethyl)benzoic acid

2,3-bis(sulfanylmethyl)benzoic acid (PubChem CID 134500580) has the molecular formula C9H10O2S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2,3-bis(sulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2,3-bis(sulfanylmethyl)benzoic acid
PubChem CID134500580
Molecular FormulaC9H10O2S2
Molecular Weight214.31 g/mol
Exact Mass214.01
IUPAC Name2,3-bis(sulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS)c1CS
InChIInChI=1S/C9H10O2S2/c10-9(11)7-3-1-2-6(4-12)8(7)5-13/h1-3,12-13H,4-5H2,(H,10,11)
InChIKeyLJMJMODOKKJHMD-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
2-ethyl-3-(3-hydroxypropyl)benzoic acid
CID 54146728
2,3-bis(3-methylbutyl)benzoic acid
CID 175962677
2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid
CID 21221868
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid
CID 117182667
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
3-fluoro-2-(fluoromethyl)benzoic acid
CID 68731679

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanylmethyl)benzoic acid?
The IUPAC name of 2,3-bis(sulfanylmethyl)benzoic acid (CID 134500580) is 2,3-bis(sulfanylmethyl)benzoic acid.
What is the SMILES notation for 2,3-bis(sulfanylmethyl)benzoic acid?
The canonical SMILES for 2,3-bis(sulfanylmethyl)benzoic acid is O=C(O)c1cccc(CS)c1CS.
What is the InChIKey of 2,3-bis(sulfanylmethyl)benzoic acid?
The InChIKey is LJMJMODOKKJHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S2/c10-9(11)7-3-1-2-6(4-12)8(7)5-13/h1-3,12-13H,4-5H2,(H,10,11).
What are the key properties of 2,3-bis(sulfanylmethyl)benzoic acid?
2,3-bis(sulfanylmethyl)benzoic acid has a molecular weight of 214.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanylmethyl)benzoic acid is sourced from PubChem (CID 134500580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).