4-[5-(methylsulfanyl)-2-sulfanylidene-2,3-dihydro-1,3,4-thiadiazol-3-yl]benzoic acid

• ChemBase ID: 232640
• Molecular Formular: C10H8N2O2S3
• Molecular Mass: 284.37772
• Monoisotopic Mass: 283.97479051
• SMILES: c1(=S)n(nc(s1)SC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CSc1nn(c(=S)s1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H8N2O2S3/c1-16-9-11-12(10(15)17-9)7-4-2-6(3-5-7)8(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: IQJANDPNALUZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methylsulfanyl)-2-sulfanylidene-2,3-dihydro-1,3,4-thiadiazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-[5-(methylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]benzoic acid
• Synonyms: 4-[5-(methylthio)-2-thioxo-1,3,4-thiadiazol-3(2H)-yl]benzoic acid

Database IDs

• MDL Number: MFCD04618152
• PubChem SID: 164288550
• PubChem CID: 2473275

CALCULATED PROPERTIES

• Acid pKa: 4.022484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5658314
• LogD (pH = 7.4): 0.9077069
• Log P: 4.0537386
• Molar Refractivity: 75.4998 cm^3
• Polarizability: 28.96193 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%