3-(ethylamino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 114615
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: S1(=O)(=O)CC(CC1)NCC
• Canonical SMILES: CCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H13NO2S/c1-2-7-6-3-4-10(8,9)5-6/h6-7H,2-5H2,1H3
• InChIKey: BNVNYCSJNTUPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylamino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(ethylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-Ethyltetrahydrothiophen-3-amine 1,1-dioxide hydrochloride; (1,1-dioxidotetrahydro-3-thienyl)ethylamine; 3-(ethylamino)tetrahydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 202277-72-3
• MDL Number: MFCD02728058; MFCD06671627
• PubChem SID: 162099629
• PubChem CID: 2772117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9829798
• LogD (pH = 7.4): -2.3854218
• Log P: -1.0559869
• Molar Refractivity: 39.993 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.705

Product Information

• Purity: 95+%
• Salt Data: HCl