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

• ChemBase ID: 233277
• Molecular Formular: C7H16ClNO2S
• Molecular Mass: 213.72544
• Monoisotopic Mass: 213.05902744
• SMILES: S1(=O)(=O)CC(CC1)NCCC.Cl
• Canonical SMILES: CCCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C7H15NO2S.ClH/c1-2-4-8-7-3-5-11(9,10)6-7;/h7-8H,2-6H2,1H3;1H
• InChIKey: LMTHWQJONYDTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(propylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: N-(1,1-dioxidotetrahydrothien-3-yl)-N-propylamine hydrochloride

Database IDs

• MDL Number: MFCD07286701
• PubChem SID: 164289187
• PubChem CID: 9551893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5406337
• LogD (pH = 7.4): -2.025755
• Log P: -0.5334645
• Molar Refractivity: 44.517 cm^3
• Polarizability: 18.61201 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.553

Product Information

• Purity: 95%
• Salt Data: HCl