3-amino-1λ6-thiane-1,1-dione hydrochloride

• ChemBase ID: 273459
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: S1(=O)(=O)CC(N)CCC1.Cl
• Canonical SMILES: NC1CCCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c6-5-2-1-3-9(7,8)4-5;/h5H,1-4,6H2;1H
• InChIKey: PYDWKUAJMGQFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785479
• PubChem SID: 164329369
• PubChem CID: 54592845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.088639
• 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

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -1.338

Product Information

• Purity: 95%