1-[(5-methylthiophen-2-yl)sulfonyl]piperazine

• ChemBase ID: 251772
• Molecular Formular: C9H14N2O2S2
• Molecular Mass: 246.34966
• Monoisotopic Mass: 246.0496697
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCNCC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C9H14N2O2S2/c1-8-2-3-9(14-8)15(12,13)11-6-4-10-5-7-11/h2-3,10H,4-7H2,1H3
• InChIKey: PNCQGIWLFILWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)sulfonyl]piperazine
• IUPAC Traditional name: 1-(5-methylthiophen-2-ylsulfonyl)piperazine
• Synonyms: 1-[(5-methylthien-2-yl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD07852050
• PubChem SID: 164307682
• PubChem CID: 9118358

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57860786
• LogD (pH = 7.4): 0.88442284
• Log P: 1.0829991
• Molar Refractivity: 60.0867 cm^3
• Polarizability: 24.268782 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%