1-(thiolan-3-yl)piperazine dihydrochloride

• ChemBase ID: 235350
• Molecular Formular: C8H18Cl2N2S
• Molecular Mass: 245.21292
• Monoisotopic Mass: 244.05677495
• SMILES: N1(C2CCSC2)CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)C1CSCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2S.2ClH/c1-6-11-7-8(1)10-4-2-9-3-5-10;;/h8-9H,1-7H2;2*1H
• InChIKey: HRNZUMULOJUTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiolan-3-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(thiolan-3-yl)piperazine dihydrochloride
• Synonyms: 1-(thiolan-3-yl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD22196391
• PubChem SID: 164291260
• PubChem CID: 71755494

CALCULATED PROPERTIES

• Polarizability: 20.12736 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1189888
• LogD (pH = 7.4): -1.7686412
• Log P: 0.29103413
• Molar Refractivity: 50.4852 cm^3

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 0.025

Product Information

• Purity: 95%