1-(4-isothiocyanatobenzenesulfonyl)piperidine

• ChemBase ID: 27687
• Molecular Formular: C12H14N2O2S2
• Molecular Mass: 282.38176
• Monoisotopic Mass: 282.0496697
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H14N2O2S2/c15-18(16,14-8-2-1-3-9-14)12-6-4-11(5-7-12)13-10-17/h4-7H,1-3,8-9H2
• InChIKey: PMPSZAXEUCIVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isothiocyanatobenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(4-isothiocyanatobenzenesulfonyl)piperidine
• Synonyms: 1-[(4-Isothiocyanatophenyl)sulfonyl]piperidine

Database IDs

• CAS Number: 7356-55-0
• MDL Number: MFCD00023666
• PubChem SID: 160990994
• PubChem CID: 23815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8988197
• LogD (pH = 7.4): 2.8988202
• Log P: 2.8988202
• Molar Refractivity: 77.2142 cm^3
• Polarizability: 29.77553 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false