1,3-dimethoxy-2-(methylsulfanyl)benzene

• ChemBase ID: 81366
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: S(c1c(cccc1OC)OC)C
• Canonical SMILES: CSc1c(OC)cccc1OC
• InChI: InChI=1S/C9H12O2S/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
• InChIKey: UASQOZQFGVJMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-2-(methylsulfanyl)benzene
• IUPAC Traditional name: 1,3-dimethoxy-2-(methylsulfanyl)benzene
• Synonyms: 1,3-Dimethoxy-2-(methylthio)benzene

Database IDs

• CAS Number: 33617-67-3
• MDL Number: MFCD00010334
• PubChem SID: 162068485
• PubChem CID: 603551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2861204
• LogD (pH = 7.4): 2.2861204
• Log P: 2.2861204
• Molar Refractivity: 51.7433 cm^3
• Polarizability: 20.25611 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant