1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperazine hydrochloride

• ChemBase ID: 264684
• Molecular Formular: C10H17ClN2O2S2
• Molecular Mass: 296.83718
• Monoisotopic Mass: 296.04199747
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCNCC1.Cl
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C10H16N2O2S2.ClH/c1-8-7-10(9(2)15-8)16(13,14)12-5-3-11-4-6-12;/h7,11H,3-6H2,1-2H3;1H
• InChIKey: RTBNRICETJKJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperazine hydrochloride
• IUPAC Traditional name: 1-(2,5-dimethylthiophen-3-ylsulfonyl)piperazine hydrochloride
• Synonyms: 1-[(2,5-dimethylthiophene-3-)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD14705620
• PubChem SID: 164320594
• PubChem CID: 47002261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09878037
• LogD (pH = 7.4): 1.3642733
• Log P: 1.562864
• Molar Refractivity: 65.9831 cm^3
• Polarizability: 26.014217 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%