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

• ChemBase ID: 233256
• Molecular Formular: C10H20ClNO2S
• Molecular Mass: 253.7893
• Monoisotopic Mass: 253.09032757
• SMILES: S1(=O)(=O)CC(NC2CCCCC2)CC1.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)NC1CCCCC1.Cl
• InChI: InChI=1S/C10H19NO2S.ClH/c12-14(13)7-6-10(8-14)11-9-4-2-1-3-5-9;/h9-11H,1-8H2;1H
• InChIKey: CIBFQIAMLMYJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02073921
• PubChem SID: 164289166
• PubChem CID: 24279262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7043471
• LogD (pH = 7.4): -1.3308729
• Log P: 0.38647568
• Molar Refractivity: 56.2586 cm^3
• Polarizability: 23.399 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 0.42

Product Information

• Purity: 95%
• Salt Data: HCl