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

• ChemBase ID: 249247
• Molecular Formular: C8H19ClN2O2S
• Molecular Mass: 242.76666
• Monoisotopic Mass: 242.08557654
• SMILES: S1(=O)(=O)CC(CC1)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC1CCS(=O)(=O)C1)C.Cl
• InChI: InChI=1S/C8H18N2O2S.ClH/c1-10(2)5-4-9-8-3-6-13(11,12)7-8;/h8-9H,3-7H2,1-2H3;1H
• InChIKey: HTYQLFMWPMCLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93114-08-0
• MDL Number: MFCD02331840
• PubChem SID: 164305157
• PubChem CID: 43810438

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.166501
• LogD (pH = 7.4): -2.464978
• Log P: -1.3941504
• Molar Refractivity: 53.2635 cm^3
• Polarizability: 21.976345 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -1.11

Product Information

• Purity: 95%
• Salt Data: HCl