2,7-bis(methylsulfanyl)naphthalene

• ChemBase ID: 15988
• Molecular Formular: C12H12S2
• Molecular Mass: 220.35368
• Monoisotopic Mass: 220.03804238
• SMILES: c1(ccc2c(c1)cc(cc2)SC)SC
• Canonical SMILES: CSc1ccc2c(c1)cc(cc2)SC
• InChI: InChI=1S/C12H12S2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h3-8H,1-2H3
• InChIKey: SHZPAHLHBNVKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-bis(methylsulfanyl)naphthalene
• IUPAC Traditional name: 2,7-bis(methylsulfanyl)naphthalene
• Synonyms: 2,7-Bis-(methylthio)naphthalene

Database IDs

• CAS Number: 10075-78-2
• MDL Number: MFCD06656542
• PubChem SID: 160979295
• PubChem CID: 26188731

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2191567
• LogD (pH = 7.4): 4.2191567
• Log P: 4.2191567
• Molar Refractivity: 68.026 cm^3
• Polarizability: 27.730055 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%