3-({2-[bis(propan-2-yl)amino]ethyl}amino)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 249326
• Molecular Formular: C12H27ClN2O2S
• Molecular Mass: 298.87298
• Monoisotopic Mass: 298.14817679
• SMILES: S1(=O)(=O)CC(CC1)NCCN(C(C)C)C(C)C.Cl
• Canonical SMILES: CC(N(C(C)C)CCNC1CCS(=O)(=O)C1)C.Cl
• InChI: InChI=1S/C12H26N2O2S.ClH/c1-10(2)14(11(3)4)7-6-13-12-5-8-17(15,16)9-12;/h10-13H,5-9H2,1-4H3;1H
• InChIKey: LOBIZYYTCZCIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[bis(propan-2-yl)amino]ethyl}amino)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-{[2-(diisopropylamino)ethyl]amino}-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: N'-(1,1-dioxidotetrahydrothien-3-yl)-N,N-diisopropylethane-1,2-diamine hydrochloride

Database IDs

• MDL Number: MFCD08447221
• PubChem SID: 164305236
• PubChem CID: 43810439

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8497016
• LogD (pH = 7.4): -1.1460173
• Log P: 0.15261562
• Molar Refractivity: 71.5983 cm^3
• Polarizability: 29.329445 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%
• Salt Data: HCl