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

• ChemBase ID: 232632
• Molecular Formular: C10H7FN2O2S3
• Molecular Mass: 302.3681832
• Monoisotopic Mass: 301.96536869
• SMILES: c1(=S)n(nc(s1)SCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CSc1nn(c(=S)s1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O2S3/c11-6-1-3-7(4-2-6)13-10(16)18-9(12-13)17-5-8(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: RLUNQXFMRDUOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04618158
• PubChem SID: 164288542
• PubChem CID: 3865181

CALCULATED PROPERTIES

• Acid pKa: 3.434305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6507723
• LogD (pH = 7.4): 0.31152144
• Log P: 3.7055073
• Molar Refractivity: 74.6922 cm^3
• Polarizability: 28.711454 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%