phenyl N-(3-cyano-4,5-dimethylthiophen-2-yl)carbamate

• ChemBase ID: 255418
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c1(c(c(c(s1)C)C)C#N)NC(=O)Oc1ccccc1
• Canonical SMILES: N#Cc1c(NC(=O)Oc2ccccc2)sc(c1C)C
• InChI: InChI=1S/C14H12N2O2S/c1-9-10(2)19-13(12(9)8-15)16-14(17)18-11-6-4-3-5-7-11/h3-7H,1-2H3,(H,16,17)
• InChIKey: ICTLCRJYSUBUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(3-cyano-4,5-dimethylthiophen-2-yl)carbamate
• IUPAC Traditional name: phenyl N-(3-cyano-4,5-dimethylthiophen-2-yl)carbamate
• Synonyms: phenyl 3-cyano-4,5-dimethylthien-2-ylcarbamate

Database IDs

• MDL Number: MFCD09971568
• PubChem SID: 164311328
• PubChem CID: 25658243

CALCULATED PROPERTIES

• Acid pKa: 11.160679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4500213
• LogD (pH = 7.4): 4.4499507
• Log P: 4.450022
• Molar Refractivity: 74.407 cm^3
• Polarizability: 27.669956 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.006

Product Information

• Purity: 95%