N-methyl-N-(thiolan-3-yl)aminosulfonamide

• ChemBase ID: 245797
• Molecular Formular: C5H12N2O2S2
• Molecular Mass: 196.29098
• Monoisotopic Mass: 196.03401963
• SMILES: S(=O)(=O)(N(C1CCSC1)C)N
• Canonical SMILES: CN(S(=O)(=O)N)C1CSCC1
• InChI: InChI=1S/C5H12N2O2S2/c1-7(11(6,8)9)5-2-3-10-4-5/h5H,2-4H2,1H3,(H2,6,8,9)
• InChIKey: XYZUDQHNWNJLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(thiolan-3-yl)aminosulfonamide
• IUPAC Traditional name: N-methyl-N-(thiolan-3-yl)aminosulfonamide
• Synonyms: N-methyl-N-(thiolan-3-yl)aminosulfonamide

Database IDs

• MDL Number: MFCD11634301
• PubChem SID: 164301707
• PubChem CID: 43296984

CALCULATED PROPERTIES

• Acid pKa: 11.146632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9071596
• LogD (pH = 7.4): -0.9072277
• Log P: -0.90715873
• Molar Refractivity: 46.3767 cm^3
• Polarizability: 19.173586 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.038

Product Information

• Purity: 95%