3-{[3-(dimethylamino)propyl]amino}-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 249203
• Molecular Formular: C9H21ClN2O2S
• Molecular Mass: 256.79324
• Monoisotopic Mass: 256.1012266
• SMILES: S1(=O)(=O)CC(CC1)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNC1CCS(=O)(=O)C1)C.Cl
• InChI: InChI=1S/C9H20N2O2S.ClH/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9;/h9-10H,3-8H2,1-2H3;1H
• InChIKey: RFCXRJGBBZYPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(dimethylamino)propyl]amino}-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-{[3-(dimethylamino)propyl]amino}-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: N'-(1,1-dioxidotetrahydrothien-3-yl)-N,N-dimethylpropane-1,3-diamine hydrochloride

Database IDs

• MDL Number: MFCD02073926
• PubChem SID: 164305113
• PubChem CID: 43810437

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.270031
• LogD (pH = 7.4): -2.95119
• Log P: -1.3341906
• Molar Refractivity: 58.1289 cm^3
• Polarizability: 23.812866 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -0.85

Product Information

• Purity: 95%
• Salt Data: HCl