2-chloro-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide hydrochloride

• ChemBase ID: 249657
• Molecular Formular: C10H20Cl2N2O3S
• Molecular Mass: 319.2484
• Monoisotopic Mass: 318.05716887
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)CCN(C)C)CC1.Cl
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)CCN(C)C.Cl
• InChI: InChI=1S/C10H19ClN2O3S.ClH/c1-12(2)4-5-13(10(14)7-11)9-3-6-17(15,16)8-9;/h9H,3-8H2,1-2H3;1H
• InChIKey: VKGWJNLUPRAIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide hydrochloride
• Synonyms: 2-chloro-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxidotetrahydrothien-3-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07312763
• PubChem SID: 164305567
• PubChem CID: 16248441

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8180928
• LogD (pH = 7.4): -1.4117174
• Log P: -1.2468642
• Molar Refractivity: 67.5826 cm^3
• Polarizability: 27.264257 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.273

Product Information

• Purity: 95%
• Salt Data: HCl