tert-butyl N-[2-(benzylsulfanyl)ethyl]carbamate

• ChemBase ID: 161450
• Molecular Formular: C14H21NO2S
• Molecular Mass: 267.38704
• Monoisotopic Mass: 267.12929992
• SMILES: c1cccc(c1)CSCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCSCc1ccccc1
• InChI: InChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)15-9-10-18-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,15,16)
• InChIKey: ZXXHNIOFBFCJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(benzylsulfanyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(benzylsulfanyl)ethyl]carbamate
• Synonyms: N-[2-[(Phenylmethyl)thio]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; S-Benzyl-N-boc-ethanethiolamine

Database IDs

• CAS Number: 873330-01-9
• PubChem SID: 162255585
• PubChem CID: 29973008

CALCULATED PROPERTIES

• Acid pKa: 15.44895
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.279703
• LogD (pH = 7.4): 3.279703
• Log P: 3.279703
• Molar Refractivity: 76.5795 cm^3
• Polarizability: 30.020958 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: Yellow Oil