4-(2-aminoethyl)-1λ6-thiane-1,1-dione hydrochloride

• ChemBase ID: 285097
• Molecular Formular: C7H16ClNO2S
• Molecular Mass: 213.72544
• Monoisotopic Mass: 213.05902744
• SMILES: S1(=O)(=O)CCC(CC1)CCN.Cl
• Canonical SMILES: NCCC1CCS(=O)(=O)CC1.Cl
• InChI: InChI=1S/C7H15NO2S.ClH/c8-4-1-7-2-5-11(9,10)6-3-7;/h7H,1-6,8H2;1H
• InChIKey: BKYZAPVJDNRLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-1λ^6-thiane-1,1-dione hydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)-1λ^6-thiane-1,1-dione hydrochloride
• Synonyms: 4-(2-aminoethyl)-1$l^{6}-thiane-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD20731198
• PubChem SID: 180670628
• PubChem CID: 56828087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9683208
• LogD (pH = 7.4): -3.2668493
• Log P: -0.9581998
• Molar Refractivity: 45.2448 cm^3
• Polarizability: 18.61201 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.264

Product Information

• Purity: 95%