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

• ChemBase ID: 249383
• Molecular Formular: C11H22Cl2N2O3S
• Molecular Mass: 333.27498
• Monoisotopic Mass: 332.07281893
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)CCCN(C)C)CC1.Cl
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)CCCN(C)C.Cl
• InChI: InChI=1S/C11H21ClN2O3S.ClH/c1-13(2)5-3-6-14(11(15)8-12)10-4-7-18(16,17)9-10;/h10H,3-9H2,1-2H3;1H
• InChIKey: DLEHLHGYJYAPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06683785
• PubChem SID: 164305293
• PubChem CID: 43810440

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5532176
• LogD (pH = 7.4): -1.8038974
• Log P: -1.1869045
• Molar Refractivity: 72.448 cm^3
• Polarizability: 29.089016 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.08

Product Information

• Purity: 95%
• Salt Data: HCl