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384342-65-8 molecular structure
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1-[(methanesulfonylsulfanyl)methyl]pyrene

ChemBase ID: 153168
Molecular Formular: C18H14O2S2
Molecular Mass: 326.43256
Monoisotopic Mass: 326.04352169
SMILES and InChIs

SMILES:
CS(=O)(=O)SCc1ccc2ccc3cccc4c3c2c1cc4
Canonical SMILES:
CS(=O)(=O)SCc1ccc2c3c1ccc1c3c(cc2)ccc1
InChI:
InChI=1S/C18H14O2S2/c1-22(19,20)21-11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10H,11H2,1H3
InChIKey:
OXKQGBUJTFUGBB-UHFFFAOYSA-N

Cite this record

CBID:153168 http://www.chembase.cn/molecule-153168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(methanesulfonylsulfanyl)methyl]pyrene
IUPAC Traditional name
1-[(methanesulfonylsulfanyl)methyl]pyrene
Synonyms
Pyrene-1-MTS
1-Pyrenylmethyl Methanethiosulfonate
Methanesulfonothioic acid S-(1-pyrenylmethyl) ester
1-Pyrenylmethyl methanethiosulfonate
CAS Number
384342-65-8
MDL Number
MFCD01320457
PubChem SID
162247307
PubChem CID
4250545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4250545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.947686  LogD (pH = 7.4) 3.947686 
Log P 3.947686  Molar Refractivity 92.7899 cm3
Polarizability 40.56949 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DMSO expand Show data source
Apperance
Off-White to Light Brown Solid expand Show data source
Melting Point
122-124°C expand Show data source
Fluorescence
λex 374 nm; λem 398 nm in 0.1 M phosphate pH 7.0 expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture, Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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 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-H413 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
Storage Temperature
-20°C expand Show data source
Grade
for fluorescence expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
corresponds for coupling to thiols expand Show data source
Empirical Formula (Hill Notation)
C18H14O2S2 expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P990500 external link
A fluoresent compound used for the rapid and selective modification of sulfhydryl groups of enzymes.Fluorescence: max. Abs. 340nm; max. Em. 376nm; e x 10-3: 40

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Stauffer, D.A., and Karlin, A.: Biochemistry, 33, 6840 (1994)
  • • Yang, N. et al.: Neuron, 16, 113 (1994)
  • • Kuner, T. et al.: Neuron, 17, 343 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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