4-tert-butyl-2-methylbenzene-1-thiol

• ChemBase ID: 295091
• Molecular Formular: C11H16S
• Molecular Mass: 180.30974
• Monoisotopic Mass: 180.09727151
• SMILES: Cc1cc(ccc1S)C(C)(C)C
• Canonical SMILES: Sc1ccc(cc1C)C(C)(C)C
• InChI: InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3
• InChIKey: DUZJXKYBSMFDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-methylbenzene-1-thiol
• IUPAC Traditional name: 4-tert-butyl-2-methylbenzenethiol
• Synonyms: 4-tert-Butyl-o-thiocresol; 4-tert-Butyl-o-toluenethiol; 4-tert-Butyl-2-methylthiophenol; 4-叔丁基-2-甲基噻酚

Database IDs

• CAS Number: 15570-10-2
• MDL Number: MFCD00142942
• PubChem SID: 180680622
• PubChem CID: 84988

CALCULATED PROPERTIES

• Acid pKa: 6.927468
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.1096044
• LogD (pH = 7.4): 3.5721188
• Log P: 4.124931
• Molar Refractivity: 57.7749 cm^3
• Polarizability: 22.474522 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%