tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate

• ChemBase ID: 245497
• Molecular Formular: C11H21NO2S
• Molecular Mass: 231.35494
• Monoisotopic Mass: 231.12929992
• SMILES: C(=O)(N1CCC(CC1)CS)OC(C)(C)C
• Canonical SMILES: SCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO2S/c1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12/h9,15H,4-8H2,1-3H3
• InChIKey: VEPAXJUGIFPJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate; 1-Boc-4-(Mercaptomethyl)piperidine

Database IDs

• CAS Number: 581060-27-7
• MDL Number: MFCD19689418
• PubChem SID: 164301407
• PubChem CID: 58694772

CALCULATED PROPERTIES

• Acid pKa: 10.17181
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1203358
• LogD (pH = 7.4): 2.1196632
• Log P: 2.1203444
• Molar Refractivity: 64.2594 cm^3
• Polarizability: 25.222658 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.81

Product Information

• Purity: 95%; 95+%