N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(ethylamino)acetamide hydrochloride

• ChemBase ID: 233843
• Molecular Formular: C8H17ClN2O3S
• Molecular Mass: 256.75018
• Monoisotopic Mass: 256.06484109
• SMILES: S1(=O)(=O)CC(NC(=O)CNCC)CC1.Cl
• Canonical SMILES: CCNCC(=O)NC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C8H16N2O3S.ClH/c1-2-9-5-8(11)10-7-3-4-14(12,13)6-7;/h7,9H,2-6H2,1H3,(H,10,11);1H
• InChIKey: WULXMDFMUOASEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(ethylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(ethylamino)acetamide hydrochloride
• Synonyms: N-(1,1-dioxidotetrahydrothien-3-yl)-2-(ethylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447224
• PubChem SID: 164289753
• PubChem CID: 43405025

CALCULATED PROPERTIES

• Acid pKa: 14.908262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0743113
• LogD (pH = 7.4): -3.4656148
• Log P: -2.1612701
• Molar Refractivity: 52.7965 cm^3
• Polarizability: 21.72027 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.699

Product Information

• Purity: 95%
• Salt Data: HCl