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10074-13-2 molecular structure
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[2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol

ChemBase ID: 79492
Molecular Formular: C11H16S2
Molecular Mass: 212.37474
Monoisotopic Mass: 212.06934251
SMILES and InChIs

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

Cite this record

CBID:79492 http://www.chembase.cn/molecule-79492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
10074-13-2
MDL Number
MFCD00173912
PubChem SID
162044255
24866038
PubChem CID
688238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.625167  H Acceptors
H Donor LogD (pH = 5.5) 4.481519 
LogD (pH = 7.4) 4.479153  Log P 4.4815493 
Molar Refractivity 66.8706 cm3 Polarizability 25.446346 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-68 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)3C6H(CH2SH)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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