2-ethynyl-5-phenylthiophene

• ChemBase ID: 241922
• Molecular Formular: C12H8S
• Molecular Mass: 184.25692
• Monoisotopic Mass: 184.03467126
• SMILES: c1(sc(C#C)cc1)c1ccccc1
• Canonical SMILES: C#Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C12H8S/c1-2-11-8-9-12(13-11)10-6-4-3-5-7-10/h1,3-9H
• InChIKey: GZPBZFFHJJDHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-5-phenylthiophene
• IUPAC Traditional name: 2-ethynyl-5-phenylthiophene
• Synonyms: 2-ethynyl-5-phenylthiophene

Database IDs

• MDL Number: MFCD18207406
• PubChem SID: 164297832
• PubChem CID: 134485

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.680894
• LogD (pH = 7.4): 3.680894
• Log P: 3.680894
• Molar Refractivity: 53.0405 cm^3
• Polarizability: 22.59662 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.156

Product Information

• Purity: 95%