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1541-10-2 molecular structure
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2,4,6-trimethylbenzene-1-thiol

ChemBase ID: 79868
Molecular Formular: C9H12S
Molecular Mass: 152.25658
Monoisotopic Mass: 152.06597138
SMILES and InChIs

SMILES:
Sc1c(cc(cc1C)C)C
Canonical SMILES:
Cc1cc(C)c(c(c1)C)S
InChI:
InChI=1S/C9H12S/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
InChIKey:
PKANQZUPJCMBAK-UHFFFAOYSA-N

Cite this record

CBID:79868 http://www.chembase.cn/molecule-79868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trimethylbenzene-1-thiol
IUPAC Traditional name
2,4,6-trimethylbenzenethiol
Synonyms
2,4,6-Trimethylbenzenethiol
2-Sulphanylmesitylene
2-Mercaptomesitylene
2,4,6-Trimethylthiophenol
2,4,6-trimethylbenzene-1-thiol
2,4,6-Trimethylthiophenol
2,4,6-三甲基苯硫酚
CAS Number
1541-10-2
MDL Number
MFCD00218475
PubChem SID
162044631
PubChem CID
284449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 284449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9839096  H Acceptors
H Donor LogD (pH = 5.5) 3.5932279 
LogD (pH = 7.4) 3.0900874  Log P 3.606717 
Molar Refractivity 49.1914 cm3 Polarizability 18.701784 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Stench/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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