tert-butyl 3-sulfanylpiperidine-1-carboxylate

• ChemBase ID: 63639
• Molecular Formular: C10H19NO2S
• Molecular Mass: 217.32836
• Monoisotopic Mass: 217.11364985
• SMILES: C1N(CCCC1S)C(=O)OC(C)(C)C
• Canonical SMILES: SC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-6-4-5-8(14)7-11/h8,14H,4-7H2,1-3H3
• InChIKey: NVDQWJTWJOLALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-sulfanylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-sulfanylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-sulfanylpiperidine-1-carboxylate

Database IDs

• CAS Number: 1017798-34-3
• MDL Number: MFCD10566038
• PubChem SID: 162029378
• PubChem CID: 49759132

CALCULATED PROPERTIES

• Acid pKa: 9.9341345
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9354
• LogD (pH = 7.4): 1.9342384
• Log P: 1.9354148
• Molar Refractivity: 59.3468 cm^3
• Polarizability: 23.386366 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%