tert-butyl N-{2-[(cyclobutylmethyl)sulfanyl]ethyl}carbamate

• ChemBase ID: 249149
• Molecular Formular: C12H23NO2S
• Molecular Mass: 245.38152
• Monoisotopic Mass: 245.14494998
• SMILES: C(=O)(OC(C)(C)C)NCCSCC1CCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCCSCC1CCC1
• InChI: InChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)13-7-8-16-9-10-5-4-6-10/h10H,4-9H2,1-3H3,(H,13,14)
• InChIKey: QEKCZTIFCWUGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(cyclobutylmethyl)sulfanyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(cyclobutylmethyl)sulfanyl]ethyl}carbamate
• Synonyms: tert-butyl N-{2-[(cyclobutylmethyl)sulfanyl]ethyl}carbamate

Database IDs

• PubChem SID: 164305059
• PubChem CID: 71758679

CALCULATED PROPERTIES

• Acid pKa: 15.554122
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7803757
• LogD (pH = 7.4): 2.7803757
• Log P: 2.7803757
• Molar Refractivity: 68.5099 cm^3
• Polarizability: 27.067345 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.43

Product Information

• Purity: 95%