4-(2-methyl-1,3-dithiolan-2-yl)phenol

• ChemBase ID: 44222
• Molecular Formular: C10H12OS2
• Molecular Mass: 212.33168
• Monoisotopic Mass: 212.032957
• SMILES: C1(SCCS1)(c1ccc(cc1)O)C
• Canonical SMILES: CC1(SCCS1)c1ccc(cc1)O
• InChI: InChI=1S/C10H12OS2/c1-10(12-6-7-13-10)8-2-4-9(11)5-3-8/h2-5,11H,6-7H2,1H3
• InChIKey: QTPANKHZSIPRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-dithiolan-2-yl)phenol
• IUPAC Traditional name: 4-(2-methyl-1,3-dithiolan-2-yl)phenol
• Synonyms: 4-(2-Methyl-1,3-dithiolan-2-yl)phenol; 2-(4-Hydroxyphenyl)-2-methyl-1,3-dithiolane; 4-(2-Methyl-1,3-dithiolan-2-yl)benzenol

Database IDs

• CAS Number: 22068-57-1
• MDL Number: MFCD01707272
• PubChem SID: 162048985
• PubChem CID: 211028

CALCULATED PROPERTIES

• Acid pKa: 9.4764595
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9568734
• LogD (pH = 7.4): 2.9533136
• Log P: 2.956919
• Molar Refractivity: 60.8999 cm^3
• Polarizability: 23.702387 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%