3-[4-(2-chloroacetyl)piperazin-1-yl]-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 251470
• Molecular Formular: C10H18Cl2N2O3S
• Molecular Mass: 317.23252
• Monoisotopic Mass: 316.04151881
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)CCl)CC2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C10H17ClN2O3S.ClH/c11-7-10(14)13-4-2-12(3-5-13)9-1-6-17(15,16)8-9;/h9H,1-8H2;1H
• InChIKey: CZQDFRIVQWVIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chloroacetyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[4-(2-chloroacetyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 1-(chloroacetyl)-4-(1,1-dioxidotetrahydrothien-3-yl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09054703
• PubChem SID: 164307380
• PubChem CID: 17559627

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4740444
• LogD (pH = 7.4): -1.4191362
• Log P: -1.4183892
• Molar Refractivity: 65.6136 cm^3
• Polarizability: 26.557924 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.33

Product Information

• Purity: 95%
• Salt Data: HCl