3,4-bis(sulfanyl)benzoic acid

C7H6O2S2 — CID 46916122

IUPAC3,4-bis(sulfanyl)benzoic acid
SMILESO=C(O)c1ccc(S)c(S)c1
InChIInChI=1S/C7H6O2S2/c8-7(9)4-1-2-5(10)6(11)3-4/h1-3,10-11H,(H,8,9)
InChIKeyPUMLYCMXOUJUDM-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.96
Rot. Bonds1

About 3,4-bis(sulfanyl)benzoic acid

3,4-bis(sulfanyl)benzoic acid (PubChem CID 46916122) has the molecular formula C7H6O2S2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3,4-bis(sulfanyl)benzoic acid.

Molecular Properties

Compound Name3,4-bis(sulfanyl)benzoic acid
PubChem CID46916122
Molecular FormulaC7H6O2S2
Molecular Weight186.26 g/mol
Exact Mass185.98
IUPAC Name3,4-bis(sulfanyl)benzoic acid
SMILESO=C(O)c1ccc(S)c(S)c1
InChIInChI=1S/C7H6O2S2/c8-7(9)4-1-2-5(10)6(11)3-4/h1-3,10-11H,(H,8,9)
InChIKeyPUMLYCMXOUJUDM-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.96
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

(4-carboxy-2-sulfanylphenyl)azanium chloride
CID 11217986
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
ethane;4-(methylamino)-3-sulfanylbenzoic acid
CID 143465349
oxophosphane;terephthalic acid
CID 175391404
terephthalic acid
CID 160582437
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(sulfanyl)benzoic acid?
The IUPAC name of 3,4-bis(sulfanyl)benzoic acid (CID 46916122) is 3,4-bis(sulfanyl)benzoic acid.
What is the SMILES notation for 3,4-bis(sulfanyl)benzoic acid?
The canonical SMILES for 3,4-bis(sulfanyl)benzoic acid is O=C(O)c1ccc(S)c(S)c1.
What is the InChIKey of 3,4-bis(sulfanyl)benzoic acid?
The InChIKey is PUMLYCMXOUJUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S2/c8-7(9)4-1-2-5(10)6(11)3-4/h1-3,10-11H,(H,8,9).
What are the key properties of 3,4-bis(sulfanyl)benzoic acid?
3,4-bis(sulfanyl)benzoic acid has a molecular weight of 186.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(sulfanyl)benzoic acid is sourced from PubChem (CID 46916122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).