3-amino-1λ6-thiane-1,1-dione

• ChemBase ID: 273651
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: S1(=O)(=O)CC(N)CCC1
• Canonical SMILES: NC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C5H11NO2S/c6-5-2-1-3-9(7,8)4-5/h5H,1-4,6H2
• InChIKey: JIYSTEFWPNREEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 3-amino-1λ^6-thiane-1,1-dione
• Synonyms: 3-amino-1$l^{6}-thiane-1,1-dione

Database IDs

• MDL Number: MFCD16622214
• PubChem SID: 164329561
• PubChem CID: 14024577

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.5403373
• Log P: -1.3280126
• Molar Refractivity: 35.1144 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.088639

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.338

Product Information

• Purity: 95%