3-(aminomethyl)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 255111
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: S1(=O)(=O)CC(CC1)CN.Cl
• Canonical SMILES: NCC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c6-3-5-1-2-9(7,8)4-5;/h5H,1-4,6H2;1H
• InChIKey: LAPURRGGAAHWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: (1,1-dioxidotetrahydrothien-3-yl)methylamine hydrochloride; 3-(Aminomethyl)tetrahydrothiophene 1,1-dioxide hydrochloride

Database IDs

• CAS Number: 3193-51-9
• MDL Number: MFCD00456571; MFCD00195963
• PubChem SID: 164311021
• PubChem CID: 11286884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7034173
• LogD (pH = 7.4): -3.6768835
• Log P: -1.7278267
• Molar Refractivity: 35.867 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -2.352

Product Information

• Purity: 95%; 95+%