tert-butyl N-[3-(thiophen-2-yl)prop-2-yn-1-yl]carbamate

• ChemBase ID: 253376
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: C(=O)(OC(C)(C)C)NCC#Cc1sccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCC#Cc1cccs1
• InChI: InChI=1S/C12H15NO2S/c1-12(2,3)15-11(14)13-8-4-6-10-7-5-9-16-10/h5,7,9H,8H2,1-3H3,(H,13,14)
• InChIKey: FOMUGWYNEQYPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(thiophen-2-yl)prop-2-yn-1-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(thiophen-2-yl)prop-2-yn-1-yl]carbamate
• Synonyms: tert-butyl 3-thien-2-ylprop-2-ynylcarbamate

Database IDs

• MDL Number: MFCD09040478
• PubChem SID: 164309286
• PubChem CID: 11492408

CALCULATED PROPERTIES

• Acid pKa: 13.377176
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.977837
• LogD (pH = 7.4): 2.9778366
• Log P: 2.977837
• Molar Refractivity: 61.9262 cm^3
• Polarizability: 24.530573 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%