3-{[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}propanoic acid

• ChemBase ID: 232865
• Molecular Formular: C8H12N2O2S3
• Molecular Mass: 264.38808
• Monoisotopic Mass: 264.00609063
• SMILES: s1c(nnc1SCCC)SCCC(=O)O
• Canonical SMILES: CCCSc1nnc(s1)SCCC(=O)O
• InChI: InChI=1S/C8H12N2O2S3/c1-2-4-13-7-9-10-8(15-7)14-5-3-6(11)12/h2-5H2,1H3,(H,11,12)
• InChIKey: NMMKLLILDOVFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 3-{[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}propanoic acid
• Synonyms: 3-{[5-(propylthio)-1,3,4-thiadiazol-2-yl]thio}propanoic acid

Database IDs

• MDL Number: MFCD05263155
• PubChem SID: 164288775
• PubChem CID: 2113301

CALCULATED PROPERTIES

• Acid pKa: 3.3302896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60588217
• LogD (pH = 7.4): -0.6595202
• Log P: 2.7599967
• Molar Refractivity: 66.0086 cm^3
• Polarizability: 25.06991 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%