tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate

• ChemBase ID: 234842
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: c1(sc(c(c1)C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1sc(c(c1)C)C
• InChI: InChI=1S/C11H17NO2S/c1-7-6-9(15-8(7)2)12-10(13)14-11(3,4)5/h6H,1-5H3,(H,12,13)
• InChIKey: RNHCFGQZCBOMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
• Synonyms: tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate

Database IDs

• MDL Number: MFCD22196360
• PubChem SID: 164290752
• PubChem CID: 71755375

CALCULATED PROPERTIES

• Acid pKa: 11.670281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9899268
• LogD (pH = 7.4): 3.9899049
• Log P: 3.989927
• Molar Refractivity: 62.7134 cm^3
• Polarizability: 23.624937 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.592

Product Information

• Purity: 95%