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

• ChemBase ID: 309445
• Molecular Formular: C3H5N3O2S2
• Molecular Mass: 179.2207
• Monoisotopic Mass: 178.98231842
• SMILES: c1(nc(sn1)N)S(=O)(=O)C
• Canonical SMILES: Nc1snc(n1)S(=O)(=O)C
• InChI: InChI=1S/C3H5N3O2S2/c1-10(7,8)3-5-2(4)9-6-3/h1H3,(H2,4,5,6)
• InChIKey: SDVSFIIUUOAWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6913-19-5
• MDL Number: MFCD01113095

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2925368
• LogD (pH = 7.4): -0.292537
• Log P: -0.2925368
• Molar Refractivity: 39.203 cm^3
• Polarizability: 14.668569 Å^3
• Polar Surface Area: 85.94 Å^2