1-(thian-4-yl)piperazine

• ChemBase ID: 309021
• Molecular Formular: C9H18N2S
• Molecular Mass: 186.31762
• Monoisotopic Mass: 186.11906959
• SMILES: N1(C2CCSCC2)CCNCC1
• Canonical SMILES: N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C9H18N2S/c1-7-12-8-2-9(1)11-5-3-10-4-6-11/h9-10H,1-8H2
• InChIKey: ZFMTYEGWVDAQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-(thian-4-yl)piperazine
• Synonyms: 1-(tetrahydro-2H-thiopyran-4-yl)piperazine

Database IDs

• CAS Number: 914654-77-6
• MDL Number: MFCD13188607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0561173
• LogD (pH = 7.4): -1.7828825
• Log P: 0.5069013
• Molar Refractivity: 55.1966 cm^3
• Polarizability: 21.971565 Å^3
• Polar Surface Area: 15.27 Å^2