3-(2-aminoethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 309447
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: S1(=O)(=O)CC(CC1)CCN
• Canonical SMILES: NCCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H13NO2S/c7-3-1-6-2-4-10(8,9)5-6/h6H,1-5,7H2
• InChIKey: JYDUHWBQZJDLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(2-aminoethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-(1,1-dioxidotetrahydro-3-thienyl)ethanamine

Database IDs

• CAS Number: 790594-67-1
• MDL Number: MFCD10035241

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3348713
• LogD (pH = 7.4): -3.632455
• Log P: -1.3248148
• Molar Refractivity: 40.5668 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 60.16 Å^2