2-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 235778
• Molecular Formular: C10H8N2O2S3
• Molecular Mass: 284.37772
• Monoisotopic Mass: 283.97479051
• SMILES: c1(=S)n(nc(s1)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1sc(=S)n(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2S3/c13-8(14)6-16-9-11-12(10(15)17-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
• InChIKey: MEPMPDDNJUVAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06342743
• PubChem SID: 164291688
• PubChem CID: 2080951

CALCULATED PROPERTIES

• Acid pKa: 3.713054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7766104
• LogD (pH = 7.4): 0.2626383
• Log P: 3.5628052
• Molar Refractivity: 74.4758 cm^3
• Polarizability: 28.994238 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%