1-methyl-4-(methylsulfanyl)methanesulfonylbenzene

• ChemBase ID: 137398
• Molecular Formular: C9H12O2S2
• Molecular Mass: 216.32038
• Monoisotopic Mass: 216.02787162
• SMILES: Cc1ccc(cc1)S(=O)(=O)CSC
• Canonical SMILES: CSCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H12O2S2/c1-8-3-5-9(6-4-8)13(10,11)7-12-2/h3-6H,7H2,1-2H3
• InChIKey: XAARLLNXZJTFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(methylsulfanyl)methanesulfonylbenzene
• IUPAC Traditional name: 1-methyl-4-(methylsulfanyl)methanesulfonylbenzene
• Synonyms: Methylmercaptomethyl p-tolyl sulfone; Methylthiomethyl p-tolyl sulfone; 4-[(Methylthio)methylsulfonyl]toluene; 甲巯基甲基对甲苯砜; 甲硫甲基对甲苯砜; 甲基巯甲基 对甲苯砜

Database IDs

• CAS Number: 59662-68-9; 59662-65-6
• MDL Number: MFCD00010750
• Beilstein Number: 2259685
• PubChem SID: 162231661
• PubChem CID: 548421

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.406374
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1765766
• LogD (pH = 7.4): 2.1765766
• Log P: 2.1765766
• Molar Refractivity: 57.0864 cm^3
• Polarizability: 22.97776 Å^3
• Polar Surface Area: 34.14 Å^2

PROPERTIES

Physical Property

• Melting Point: 77-81°C; 82-85 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3C6H4SO2CH2SCH3