3-(ethylamino)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 144024
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: CCNC1CCS(=O)(=O)C1.Cl
• Canonical SMILES: CCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-2-7-6-3-4-10(8,9)5-6;/h6-7H,2-5H2,1H3;1H
• InChIKey: YXAPQTQTPBOJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(ethylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: N-(1,1-dioxidotetrahydrothien-3-yl)-N-ethylamine hydrochloride; (1,1-Dioxidotetrahydro-3-thienyl)ethylamine hydrochloride

Database IDs

• MDL Number: MFCD06671627
• PubChem SID: 162238241
• PubChem CID: 16248236

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

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -1.082

Product Information

• Purity: 95%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H14ClNO2S

DETAILS

Sigma Aldrich - CBR00799

Other Notes
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