2,4,6-Trimethylthiophenol

HCID 284449

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1541-10-2
Standard SMILES: Cc1cc(C)c(S)c(C)c1
InChIKey: PKANQZUPJCMBAK-UHFFFAOYSA-N
Molecular formula: C9H12S
Average molar mass: 152.26 g/mol
Monoisotopic mass: 152.06597156

Names & identifiers

Preferred name: 2,4,6-Trimethylthiophenol
IUPAC: 2,4,6-trimethylbenzenethiol
English name: 2,4,6-Trimethylthiophenol
Molecular formula: C9H12S
Molecular weight: 152.26

Names & synonyms

2,4,6-TRIMETHYLTHIOPHENOLDTXSID80300979RefChem:1059646DTXCID502521131541-10-22,4,6-Trimethylbenzenethiol2,4,6-trimethylbenzene-1-thiolMFCD002184752,4,6-trimethyl thiophenol2,4,6-trimethyl-thiophenolSCHEMBL1183272SCHEMBL1402433

Show more names

Benzenethiol, 2,4,6-trimethyl-2,4,6-TRIMETHYLTHIOPHENOL, 97%%2,4,6-Trimethylbenzenethiol, 2-Sulphanylmesitylene, 2-Mercaptomesitylene

HMS1789D082,4,6-trimethyl-benzene-1-thiolAKOS001079486BP-10625BS-53312SY359748DB-043214CS-0196820

Database identifiers

CAS: 1541-10-2
PubChem CID: 284449
DTXSID: DTXSID80300979
Nikkaji: J793.663J

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 99

Physicochemical properties

Boiling point: 109.5 · 109.5-111 °C(Press: 18 Torr)
Density: 1.009 · 1.009±0.06 g/cm3(Predicted)
pka: 7.22 · 7.22±0.50(Predicted)
Water Solubility: Soluble in alcohol. Insoluble in water.
LogP: 3.9 · 3.900 (est)
CAS DataBase Reference: 1541 · 1541-10-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HS Code: 2930909899 · 2930909899