3-[(2-methylpropyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 114613
• Molecular Formular: C8H17NO2S
• Molecular Mass: 191.29108
• Monoisotopic Mass: 191.09799979
• SMILES: S1(=O)(=O)CC(NCC(C)C)CC1
• Canonical SMILES: CC(CNC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C8H17NO2S/c1-7(2)5-9-8-3-4-12(10,11)6-8/h7-9H,3-6H2,1-2H3
• InChIKey: QODRMDYLPGFPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(2-methylpropyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: N-Isobutyltetrahydrothiophen-3-amine 1,1-dioxide hydrochloride

Database IDs

• MDL Number: MFCD00456645
• PubChem SID: 162099941
• PubChem CID: 3113026

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

• Partition Coefficient: 0.583

Product Information

• Purity: 95+%
• Salt Data: HCl