ethyl 4-isothiocyanatopiperidine-1-carboxylate

• ChemBase ID: 255195
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: N1(C(=O)OCC)CCC(N=C=S)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N=C=S
• InChI: InChI=1S/C9H14N2O2S/c1-2-13-9(12)11-5-3-8(4-6-11)10-7-14/h8H,2-6H2,1H3
• InChIKey: LKKAWMNEPUOSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-isothiocyanatopiperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-isothiocyanatopiperidine-1-carboxylate
• Synonyms: ethyl 4-isothiocyanatopiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09946457
• PubChem SID: 164311105
• PubChem CID: 3018454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2994496
• LogD (pH = 7.4): 1.2994496
• Log P: 1.2994496
• Molar Refractivity: 57.4236 cm^3
• Polarizability: 22.36971 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%