[2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol

• ChemBase ID: 79492
• Molecular Formular: C11H16S2
• Molecular Mass: 212.37474
• Monoisotopic Mass: 212.06934251
• SMILES: SCc1c(cc(c(c1C)CS)C)C
• Canonical SMILES: SCc1c(C)cc(c(c1C)CS)C
• InChI: InChI=1S/C11H16S2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4,12-13H,5-6H2,1-3H3
• InChIKey: FDLRLJPEBZYMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol
• IUPAC Traditional name: [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol
• Synonyms: [3-(mercaptomethyl)-2,4,6-trimethylphenyl]methanethiol; 2,4,6-Trimethyl-1,3-benzenedimethanethiol; 2,4,6-三甲基-1,3-苯二甲硫醇

Database IDs

• CAS Number: 10074-13-2
• MDL Number: MFCD00173912
• PubChem SID: 24866038; 162044255
• PubChem CID: 688238

CALCULATED PROPERTIES

• Acid pKa: 9.625167
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.481519
• LogD (pH = 7.4): 4.479153
• Log P: 4.4815493
• Molar Refractivity: 66.8706 cm^3
• Polarizability: 25.446346 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-68 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Linear Formula: (CH3)3C6H(CH2SH)2