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

• ChemBase ID: 26826
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: s1c(ccc1C)CN1CCNCC1
• Canonical SMILES: Cc1ccc(s1)CN1CCNCC1
• InChI: InChI=1S/C10H16N2S/c1-9-2-3-10(13-9)8-12-6-4-11-5-7-12/h2-3,11H,4-8H2,1H3
• InChIKey: ILYCCUORILQOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-methylthiophen-2-yl)methyl]piperazine
• Synonyms: 1-[(5-Methylthien-2-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD05189250
• PubChem SID: 160990133
• PubChem CID: 4541638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3323617
• LogD (pH = 7.4): 0.020347295
• Log P: 1.9374564
• Molar Refractivity: 57.3023 cm^3
• Polarizability: 22.268982 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false