4-amino-1λ6-thiane-1,1-dione

• ChemBase ID: 309205
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: S1(=O)(=O)CCC(CC1)N
• Canonical SMILES: NC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C5H11NO2S/c6-5-1-3-9(7,8)4-2-5/h5H,1-4,6H2
• InChIKey: KZKYCKOUODFYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-amino-1λ^6-thiane-1,1-dione
• Synonyms: 4-Aminotetrahydro-2H-thiopyran 1,1-dioxide; (1,1-dioxidotetrahydro-2H-thiopyran-4-yl)amine

Database IDs

• CAS Number: 210240-20-3
• MDL Number: MFCD09540491

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.781257
• LogD (pH = 7.4): -3.9115086
• Log P: -1.7854155
• Molar Refractivity: 35.7488 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 60.16 Å^2

PROPERTIES

Product Information

• Purity: 98%