1-(thiophene-2-sulfonyl)piperazine

• ChemBase ID: 26783
• Molecular Formular: C8H12N2O2S2
• Molecular Mass: 232.32308
• Monoisotopic Mass: 232.03401963
• SMILES: S(=O)(=O)(c1sccc1)N1CCNCC1
• Canonical SMILES: O=S(=O)(c1cccs1)N1CCNCC1
• InChI: InChI=1S/C8H12N2O2S2/c11-14(12,8-2-1-7-13-8)10-5-3-9-4-6-10/h1-2,7,9H,3-6H2
• InChIKey: JEVLAMZYGHEJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)piperazine
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)piperazine
• Synonyms: 1-(Thiophen-2-ylsulfonyl)piperazine; 1-(Thien-2-ylsulfonyl)piperazine; 1-(2-Thienylsulfonyl)piperazine

Database IDs

• CAS Number: 565178-12-3
• MDL Number: MFCD03987297
• PubChem SID: 160990090
• PubChem CID: 3865892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2244687
• LogD (pH = 7.4): 0.23856205
• Log P: 0.4371383
• Molar Refractivity: 55.0304 cm^3
• Polarizability: 22.51771 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Partition Coefficient: -0.578
• Hydrophobicity(logP): 0.99

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%