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

• ChemBase ID: 249318
• Molecular Formular: C7H14ClNO2S
• Molecular Mass: 211.70956
• Monoisotopic Mass: 211.04337737
• SMILES: S1(=O)(=O)CC(NC2CC2)CC1.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)NC1CC1.Cl
• InChI: InChI=1S/C7H13NO2S.ClH/c9-11(10)4-3-7(5-11)8-6-1-2-6;/h6-8H,1-5H2;1H
• InChIKey: CSLCADJPFJHTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915402-17-4
• MDL Number: MFCD06685891
• PubChem SID: 164305228
• PubChem CID: 16247867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6751788
• LogD (pH = 7.4): -1.9733924
• Log P: -0.94723034
• Molar Refractivity: 42.4556 cm^3
• Polarizability: 17.895193 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -1.257

Product Information

• Purity: 95%
• Salt Data: HCl