1-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazine

• ChemBase ID: 26227
• Molecular Formular: C13H12Cl2N2OS
• Molecular Mass: 315.21818
• Monoisotopic Mass: 314.00473937
• SMILES: c1(sc2c(c1Cl)ccc(c2)Cl)C(=O)N1CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)sc(c2Cl)C(=O)N1CCNCC1
• InChI: InChI=1S/C13H12Cl2N2OS/c14-8-1-2-9-10(7-8)19-12(11(9)15)13(18)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2
• InChIKey: RHULTVOKHWJTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazine
• Synonyms: 1-[(3,6-Dichloro-1-benzothien-2-yl)carbonyl]-piperazine

Database IDs

• MDL Number: MFCD03422691
• PubChem SID: 160989534
• PubChem CID: 843575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67788774
• LogD (pH = 7.4): 2.3917713
• Log P: 2.9518635
• Molar Refractivity: 78.419 cm^3
• Polarizability: 31.309906 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false