3-[(2-hydroxyethyl)amino]-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase ID: 307133
• Molecular Formular: C7H15NO3S
• Molecular Mass: 193.2639
• Monoisotopic Mass: 193.07726435
• SMILES: S1(=O)(=O)CC(CC1)(NCCO)C
• Canonical SMILES: OCCNC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C7H15NO3S/c1-7(8-3-4-9)2-5-12(10,11)6-7/h8-9H,2-6H2,1H3
• InChIKey: SYXGZQKBWXSACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]-3-methyl-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[(3-methyl-1,1-dioxidotetrahydro-3-thienyl)amino]ethanol

Database IDs

• CAS Number: 151775-04-1
• MDL Number: MFCD00519629

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.4613075
• LogD (pH = 7.4): -2.7389567
• Log P: -1.8223202
• Molar Refractivity: 46.1749 cm^3
• Polarizability: 19.272625 Å^3
• Polar Surface Area: 66.4 Å^2