3-methyl-2-(methylsulfanyl)phenol

• ChemBase ID: 308561
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1(c(O)cccc1C)SC
• Canonical SMILES: CSc1c(C)cccc1O
• InChI: InChI=1S/C8H10OS/c1-6-4-3-5-7(9)8(6)10-2/h3-5,9H,1-2H3
• InChIKey: LHKJYGSHGCSUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(methylsulfanyl)phenol
• IUPAC Traditional name: 3-methyl-2-(methylsulfanyl)phenol
• Synonyms: 3-methyl-2-(methylthio)phenol

Database IDs

• CAS Number: 1033693-19-4
• MDL Number: MFCD10686635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8112574
• LogD (pH = 7.4): 2.8064542
• Log P: 2.811319
• Molar Refractivity: 45.839 cm^3
• Polarizability: 17.589788 Å^3
• Polar Surface Area: 20.23 Å^2