2-(propan-2-yl)thiophene

• ChemBase ID: 241563
• Molecular Formular: C7H10S
• Molecular Mass: 126.2193
• Monoisotopic Mass: 126.05032132
• SMILES: c1(sccc1)C(C)C
• Canonical SMILES: CC(c1cccs1)C
• InChI: InChI=1S/C7H10S/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3
• InChIKey: LOXBELRNKUFSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)thiophene
• IUPAC Traditional name: thiophene, 2-(1-methylethyl)-
• Synonyms: 2-(propan-2-yl)thiophene

Database IDs

• MDL Number: MFCD18451843
• PubChem SID: 164297473
• PubChem CID: 138113

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1311364
• LogD (pH = 7.4): 3.1311364
• Log P: 3.1311364
• Molar Refractivity: 37.2157 cm^3
• Polarizability: 14.420029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.215

Product Information

• Purity: 95%