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

• ChemBase ID: 13833
• Molecular Formular: C6H16Cl2N2O2S
• Molecular Mass: 251.17444
• Monoisotopic Mass: 250.03095412
• SMILES: C1C(CS(=O)(=O)C1)NCCN.Cl.Cl
• Canonical SMILES: NCCNC1CCS(=O)(=O)C1.Cl.Cl
• InChI: InChI=1S/C6H14N2O2S.2ClH/c7-2-3-8-6-1-4-11(9,10)5-6;;/h6,8H,1-5,7H2;2*1H
• InChIKey: TWESOKZFQLWQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)amino]-1λ^6-thiolane-1,1-dione dihydrochloride; 3-[(2-aminoethyl)amino]-1$l^{6}-thiolane-1,1-dione dihydrochloride
• IUPAC Traditional name: 3-[(2-aminoethyl)amino]-1λ^6-thiolane-1,1-dione dihydrochloride; 3-[(2-aminoethyl)amino]-1$l^{6}-thiolane-1,1-dione dihydrochloride
• Synonyms: 3-((2-aminoethyl)amino)tetrahydrothiophene 1,1-dioxide dihydrochloride; 3-(2-Aminoethyl)aminotetrahydrothiophene 1,1-dioxide dihydrochloride; N-(1,1-dioxidotetrahydrothien-3-yl)ethane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD06799735
• PubChem SID: 160977140
• PubChem CID: 16300317

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.868481
• LogD (pH = 7.4): -3.885025
• Log P: -2.2097785
• Molar Refractivity: 43.1942 cm^3
• Polarizability: 18.30856 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.096

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: 2 HCl