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

• ChemBase ID: 233013
• Molecular Formular: C16H12N2O2S3
• Molecular Mass: 360.47368
• Monoisotopic Mass: 360.00609063
• SMILES: c1(=S)n(nc(s1)SCc1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1nc(sc1=S)SCc1ccccc1
• InChI: InChI=1S/C16H12N2O2S3/c19-14(20)12-6-8-13(9-7-12)18-16(21)23-15(17-18)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
• InChIKey: NOIXLVHHHWFZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610164
• PubChem SID: 164288923
• PubChem CID: 2451153

CALCULATED PROPERTIES

• Acid pKa: 4.0224776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1865206
• LogD (pH = 7.4): 2.5283985
• Log P: 5.6744337
• Molar Refractivity: 100.1616 cm^3
• Polarizability: 38.54472 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.765

Product Information

• Purity: 95%