1-ethynyl-2-(methylsulfanyl)benzene

• ChemBase ID: 241827
• Molecular Formular: C9H8S
• Molecular Mass: 148.22482
• Monoisotopic Mass: 148.03467126
• SMILES: C(#C)c1c(SC)cccc1
• Canonical SMILES: C#Cc1ccccc1SC
• InChI: InChI=1S/C9H8S/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3
• InChIKey: LUZJXVQEGWDHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-ethynyl-2-(methylsulfanyl)benzene
• Synonyms: 1-ethynyl-2-(methylsulfanyl)benzene

Database IDs

• MDL Number: MFCD17281920
• PubChem SID: 164297737
• PubChem CID: 590249

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7522984
• LogD (pH = 7.4): 2.7522984
• Log P: 2.7522984
• Molar Refractivity: 43.9892 cm^3
• Polarizability: 17.831657 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%