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

• ChemBase ID: 114842
• Molecular Formular: C4H5N3O2S2
• Molecular Mass: 191.2314
• Monoisotopic Mass: 190.98231842
• SMILES: s1c(nnc1N)SCC(=O)O
• Canonical SMILES: Nc1nnc(s1)SCC(=O)O
• InChI: InChI=1S/C4H5N3O2S2/c5-3-6-7-4(11-3)10-1-2(8)9/h1H2,(H2,5,6)(H,8,9)
• InChIKey: VCSGMDCNEWVILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(5-Amino-1,3,4-thiadiazol-2-yl)thio]acetic acid; (5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 32418-26-1
• MDL Number: MFCD01325714
• PubChem SID: 162099826
• PubChem CID: 2342093

CALCULATED PROPERTIES

• Acid pKa: 3.1979642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1978693
• LogD (pH = 7.4): -3.3633268
• Log P: 0.082732506
• Molar Refractivity: 44.0273 cm^3
• Polarizability: 15.905486 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Partition Coefficient: 1.804
• Hydrophobicity(logP): -0.59

Product Information

• Purity: 95%; 95+%