(ethynylsulfanyl)benzene

• ChemBase ID: 283139
• Molecular Formular: C8H6S
• Molecular Mass: 134.19824
• Monoisotopic Mass: 134.01902119
• SMILES: C(#C)Sc1ccccc1
• Canonical SMILES: C#CSc1ccccc1
• InChI: InChI=1S/C8H6S/c1-2-9-8-6-4-3-5-7-8/h1,3-7H
• InChIKey: KTDJFTDAVHPTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethynylsulfanyl)benzene
• IUPAC Traditional name: (ethynylsulfanyl)benzene
• Synonyms: (ethynylsulfanyl)benzene

Database IDs

• MDL Number: MFCD17013538
• PubChem SID: 180668670
• PubChem CID: 10942476

CALCULATED PROPERTIES

• Acid pKa: 19.579748
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6703
• LogD (pH = 7.4): 2.6703
• Log P: 2.6703
• Molar Refractivity: 40.2508 cm^3
• Polarizability: 15.994621 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Product Information

• Purity: 95%