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

• ChemBase ID: 114756
• Molecular Formular: C7H15NO2S
• Molecular Mass: 177.2645
• Monoisotopic Mass: 177.08234973
• SMILES: S1(=O)(=O)CC(NC(C)C)CC1
• Canonical SMILES: CC(NC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C7H15NO2S/c1-6(2)8-7-3-4-11(9,10)5-7/h6-8H,3-5H2,1-2H3
• InChIKey: KWEAOWRIBUGWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08138301
• PubChem SID: 162099735
• PubChem CID: 16794590

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6028683
• LogD (pH = 7.4): -2.0385158
• Log P: -0.63941187
• Molar Refractivity: 44.4118 cm^3
• Polarizability: 18.61201 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.167

Product Information

• Purity: 95+%
• Salt Data: HCl