1-methoxy-3-(methylsulfanyl)benzene

• ChemBase ID: 13724
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1cc(cc(c1)SC)OC
• Canonical SMILES: COc1cccc(c1)SC
• InChI: InChI=1S/C8H10OS/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
• InChIKey: IWVQVOXDIOKVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-methoxy-3-(methylsulfanyl)benzene
• Synonyms: 3-Methoxythioanisole

Database IDs

• CAS Number: 2388-74-1
• MDL Number: MFCD03789162
• PubChem SID: 160977031
• PubChem CID: 281182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4437916
• LogD (pH = 7.4): 2.4437916
• Log P: 2.4437916
• Molar Refractivity: 45.2801 cm^3
• Polarizability: 17.736742 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, STENCH
• TSCA Listed: false

Product Information

• Purity: 98%