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55-99-2 molecular structure
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({[4-(methanesulfonylsulfanyl)butyl]sulfanyl}sulfonyl)methane

ChemBase ID: 92408
Molecular Formular: C6H14O4S4
Molecular Mass: 278.43296
Monoisotopic Mass: 277.97749293
SMILES and InChIs

SMILES:
S(S(=O)(=O)C)CCCCSS(=O)(=O)C
Canonical SMILES:
CS(=O)(=O)SCCCCSS(=O)(=O)C
InChI:
InChI=1S/C6H14O4S4/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
InChIKey:
VIISOSSRZYEECK-UHFFFAOYSA-N

Cite this record

CBID:92408 http://www.chembase.cn/molecule-92408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[4-(methanesulfonylsulfanyl)butyl]sulfanyl}sulfonyl)methane
IUPAC Traditional name
{[4-(methanesulfonylsulfanyl)butyl]sulfanylsulfonyl}methane
Synonyms
MTS-4-MTS
1,4-Butanediyl Bismethanethiosulfonate
1,4-Butanediyl bismethanethiosulphonate
CAS Number
55-99-2
MDL Number
MFCD01320381
PubChem SID
162079106
PubChem CID
241169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 241169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.23085994  LogD (pH = 7.4) 0.23085994 
Log P 0.23085994  Molar Refractivity 62.5664 cm3
Polarizability 26.508121 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
84-86°C expand Show data source
84-86°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Apollo Scientific Ltd - OR9015T external link
A sulfhydryl cross-linking reagent.
Toronto Research Chemicals - B690150 external link
A sulfhydryl cross-linking reagent.

REFERENCES

REFERENCES

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  • • Loo, T.W. and Clark, D.M.: J. Biol. Chem., 276, 40, 36877 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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