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

• ChemBase ID: 249321
• Molecular Formular: C9H18ClNO2S
• Molecular Mass: 239.76272
• Monoisotopic Mass: 239.0746775
• SMILES: S1(=O)(=O)CC(NC2CCCC2)CC1.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)NC1CCCC1.Cl
• InChI: InChI=1S/C9H17NO2S.ClH/c11-13(12)6-5-9(7-13)10-8-3-1-2-4-8;/h8-10H,1-7H2;1H
• InChIKey: KIWWJSGFWQUUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06685890
• PubChem SID: 164305231
• PubChem CID: 16247866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1159165
• LogD (pH = 7.4): -1.6769878
• Log P: -0.05809299
• Molar Refractivity: 51.6576 cm^3
• Polarizability: 21.56259 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -0.139

Product Information

• Purity: 95%
• Salt Data: HCl