tert-butyl N-[2-(prop-2-yn-1-ylsulfanyl)ethyl]carbamate

• ChemBase ID: 249043
• Molecular Formular: C10H17NO2S
• Molecular Mass: 215.31248
• Monoisotopic Mass: 215.09799979
• SMILES: C(=O)(OC(C)(C)C)NCCSCC#C
• Canonical SMILES: C#CCSCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO2S/c1-5-7-14-8-6-11-9(12)13-10(2,3)4/h1H,6-8H2,2-4H3,(H,11,12)
• InChIKey: BPGZSJNTFMEQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(prop-2-yn-1-ylsulfanyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(prop-2-yn-1-ylsulfanyl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-(prop-2-yn-1-ylsulfanyl)ethyl]carbamate

Database IDs

• PubChem SID: 164304953
• PubChem CID: 71758650

CALCULATED PROPERTIES

• Acid pKa: 15.300709
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7833127
• LogD (pH = 7.4): 1.7833127
• Log P: 1.7833127
• Molar Refractivity: 59.5471 cm^3
• Polarizability: 23.025442 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.498

Product Information

• Purity: 95%