3-[(2-methylpropyl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride

• ChemBase ID: 12456
• Molecular Formular: C8H18ClNO2S
• Molecular Mass: 227.75202
• Monoisotopic Mass: 227.0746775
• SMILES: C1C(CS(=O)(=O)C1)NCC(C)C.Cl
• Canonical SMILES: CC(CNC1CCS(=O)(=O)C1)C.Cl
• InChI: InChI=1S/C8H17NO2S.ClH/c1-7(2)5-9-8-3-4-12(10,11)6-8;/h7-9H,3-6H2,1-2H3;1H
• InChIKey: ZDLVGFBKARGQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-[(2-methylpropyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[(2-methylpropyl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-[(2-methylpropyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: (1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-isobutyl-amine hydrochloride; N-(1,1-dioxidotetrahydrothien-3-yl)-N-isobutylamine hydrochloride

Database IDs

• CAS Number: 247109-25-7
• MDL Number: MFCD00456645
• PubChem SID: 160975763
• PubChem CID: 16187048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2396836
• LogD (pH = 7.4): -1.8253926
• Log P: -0.16849168
• Molar Refractivity: 48.9886 cm^3
• Polarizability: 20.447124 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -0.154

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl