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

• ChemBase ID: 232867
• Molecular Formular: C5H6N2O2S3
• Molecular Mass: 222.30834
• Monoisotopic Mass: 221.95914044
• SMILES: s1c(nnc1SCCC(=O)O)S
• Canonical SMILES: OC(=O)CCSc1nnc(s1)S
• InChI: InChI=1S/C5H6N2O2S3/c8-3(9)1-2-11-5-7-6-4(10)12-5/h1-2H2,(H,6,10)(H,8,9)
• InChIKey: GJIWVACHHXLDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57658-21-6
• MDL Number: MFCD03789236
• PubChem SID: 164288777
• PubChem CID: 1714401

CALCULATED PROPERTIES

• Acid pKa: 3.226444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.835515
• LogD (pH = 7.4): -2.7691257
• Log P: 1.4494343
• Molar Refractivity: 51.9377 cm^3
• Polarizability: 19.610758 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%