4-(3-sulfanylidenedithiol-4-yl)benzoic acid

C10H6O2S3 — CID 14452250

IUPAC4-(3-sulfanylidenedithiol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cssc2=S)cc1
InChIInChI=1S/C10H6O2S3/c11-9(12)7-3-1-6(2-4-7)8-5-14-15-10(8)13/h1-5H,(H,11,12)
InChIKeyCUCCUHOPMKIJNH-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.90
Rot. Bonds2

About 4-(3-sulfanylidenedithiol-4-yl)benzoic acid

4-(3-sulfanylidenedithiol-4-yl)benzoic acid (PubChem CID 14452250) has the molecular formula C10H6O2S3 and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-(3-sulfanylidenedithiol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-sulfanylidenedithiol-4-yl)benzoic acid
PubChem CID14452250
Molecular FormulaC10H6O2S3
Molecular Weight254.36 g/mol
Exact Mass253.95
IUPAC Name4-(3-sulfanylidenedithiol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cssc2=S)cc1
InChIInChI=1S/C10H6O2S3/c11-9(12)7-3-1-6(2-4-7)8-5-14-15-10(8)13/h1-5H,(H,11,12)
InChIKeyCUCCUHOPMKIJNH-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylidenedithiol-4-yl)benzoic acid?
The IUPAC name of 4-(3-sulfanylidenedithiol-4-yl)benzoic acid (CID 14452250) is 4-(3-sulfanylidenedithiol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-sulfanylidenedithiol-4-yl)benzoic acid?
The canonical SMILES for 4-(3-sulfanylidenedithiol-4-yl)benzoic acid is O=C(O)c1ccc(-c2cssc2=S)cc1.
What is the InChIKey of 4-(3-sulfanylidenedithiol-4-yl)benzoic acid?
The InChIKey is CUCCUHOPMKIJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2S3/c11-9(12)7-3-1-6(2-4-7)8-5-14-15-10(8)13/h1-5H,(H,11,12).
What are the key properties of 4-(3-sulfanylidenedithiol-4-yl)benzoic acid?
4-(3-sulfanylidenedithiol-4-yl)benzoic acid has a molecular weight of 254.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylidenedithiol-4-yl)benzoic acid is sourced from PubChem (CID 14452250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).