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145626-87-5 molecular structure
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1,2,5λ6-trithiepane-5,5-dione

ChemBase ID: 162344
Molecular Formular: C4H8O2S3
Molecular Mass: 184.30012
Monoisotopic Mass: 183.9686425
SMILES and InChIs

SMILES:
S1SCCS(=O)(=O)CC1
Canonical SMILES:
O=S1(=O)CCSSCC1
InChI:
InChI=1S/C4H8O2S3/c5-9(6)3-1-7-8-2-4-9/h1-4H2
InChIKey:
IFMXYCMBQCPKAU-UHFFFAOYSA-N

Cite this record

CBID:162344 http://www.chembase.cn/molecule-162344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,5λ6-trithiepane-5,5-dione
IUPAC Traditional name
1,2,5λ6-trithiepane-5,5-dione
Synonyms
2,2'-Sulfonylbis-ethanethiol
BMS
Bis(2-mercaptoethyl)sulfone
CAS Number
145626-87-5
PubChem SID
162256479
PubChem CID
15146643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B482500 external link Add to cart
PubChem 15146643 external link
Data Source Data ID Price
TRC
B482500 external link Add to cart Please log in.
Data Source Data ID
PubChem 15146643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.49843892  LogD (pH = 7.4) -0.49843892 
Log P -0.49843892  Molar Refractivity 42.9142 cm3
Polarizability 17.764845 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
Chloroform expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
57-58°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B482500 external link
A useful reagent for the reduction of disulfides in aquous solutions. A superior substitute for DTT.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Singh, R., et al.: Protein Sci., 3, suppl 1, 430T (1994)
  • • Lamoureux, G.V., et al.: J. Org. Chem., 58, 633 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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