5-methanesulfonyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 309492
• Molecular Formular: C3H5N3O2S2
• Molecular Mass: 179.2207
• Monoisotopic Mass: 178.98231842
• SMILES: c1(sc(nn1)N)S(=O)(=O)C
• Canonical SMILES: Nc1nnc(s1)S(=O)(=O)C
• InChI: InChI=1S/C3H5N3O2S2/c1-10(7,8)3-6-5-2(4)9-3/h1H3,(H2,4,5)
• InChIKey: GXPKJOYKJDOUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-methanesulfonyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(methylsulfonyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 36033-66-6
• MDL Number: MFCD08550636

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8718256
• LogD (pH = 7.4): -0.8718265
• Log P: -0.8718255
• Molar Refractivity: 39.0398 cm^3
• Polarizability: 14.670056 Å^3
• Polar Surface Area: 85.94 Å^2