2-(methylsulfanyl)naphthalene

• ChemBase ID: 85505
• Molecular Formular: C11H10S
• Molecular Mass: 174.2621
• Monoisotopic Mass: 174.05032132
• SMILES: S(c1ccc2c(c1)cccc2)C
• Canonical SMILES: CSc1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H10S/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
• InChIKey: SSKUUDUKJMIOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)naphthalene
• IUPAC Traditional name: 2-(methylsulfanyl)naphthalene
• Synonyms: 2-(methylthio)naphthalene; 2-(Methylmercapto)naphthalene; 2-(Methylthio)naphthalene; 2-(甲硫基)萘

Database IDs

• CAS Number: 7433-79-6
• MDL Number: MFCD00051615
• Beilstein Number: 1859409
• PubChem SID: 162072621
• PubChem CID: 139022

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5909398
• LogD (pH = 7.4): 3.5909398
• Log P: 3.5909398
• Molar Refractivity: 55.2671 cm^3
• Polarizability: 22.888407 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-63°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%