3-[(2-methoxyethyl)amino]-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 249027
• Molecular Formular: C7H16ClNO3S
• Molecular Mass: 229.72484
• Monoisotopic Mass: 229.05394206
• SMILES: S1(=O)(=O)CC(CC1)NCCOC.Cl
• Canonical SMILES: COCCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C7H15NO3S.ClH/c1-11-4-3-8-7-2-5-12(9,10)6-7;/h7-8H,2-6H2,1H3;1H
• InChIKey: AELIOWNBNXUNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02340568
• PubChem SID: 164304937
• PubChem CID: 16248004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.000567
• LogD (pH = 7.4): -2.2675524
• Log P: -1.4597703
• Molar Refractivity: 46.2879 cm^3
• Polarizability: 19.341562 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.46

Product Information

• Purity: 95%
• Salt Data: HCl