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56-00-8 molecular structure
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({[5-(methanesulfonylsulfanyl)pentyl]sulfanyl}sulfonyl)methane

ChemBase ID: 176317
Molecular Formular: C7H16O4S4
Molecular Mass: 292.45954
Monoisotopic Mass: 291.99314299
SMILES and InChIs

SMILES:
S(=O)(=O)(SCCCCCSS(=O)(=O)C)C
Canonical SMILES:
CS(=O)(=O)SCCCCCSS(=O)(=O)C
InChI:
InChI=1S/C7H16O4S4/c1-14(8,9)12-6-4-3-5-7-13-15(2,10)11/h3-7H2,1-2H3
InChIKey:
PFGFBHYQVVHELE-UHFFFAOYSA-N

Cite this record

CBID:176317 http://www.chembase.cn/molecule-176317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[5-(methanesulfonylsulfanyl)pentyl]sulfanyl}sulfonyl)methane
IUPAC Traditional name
{[5-(methanesulfonylsulfanyl)pentyl]sulfanylsulfonyl}methane
Synonyms
MTS-5-MTS
Methanesulfonothioic Acid S,S'-1,5-Pentanediyl Ester
Preparation 335
1,5-Pentanediyl Bismethanethiosulfonate
CAS Number
56-00-8
PubChem SID
164232227
PubChem CID
65521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P273250 external link Add to cart
PubChem 65521 external link
Data Source Data ID Price
TRC
P273250 external link Add to cart Please log in.
Data Source Data ID
PubChem 65521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6754286  LogD (pH = 7.4) 0.6754286 
Log P 0.6754286  Molar Refractivity 67.1674 cm3
Polarizability 28.33272 Å3 Polar Surface Area 68.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
DMF expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
71-72°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Moisture, Temperature Sensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P273250 external link
A sulfhydryl cross-linking reagent.

REFERENCES

REFERENCES

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  • • Loo, T., et al.: J. Biol. Chem., 276, 40, 36877 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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