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145626-87-5 molecular structure
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2-(2-sulfanylethanesulfonyl)ethane-1-thiol

ChemBase ID: 92028
Molecular Formular: C4H10O2S3
Molecular Mass: 186.316
Monoisotopic Mass: 185.98429256
SMILES and InChIs

SMILES:
SCCS(=O)(=O)CCS
Canonical SMILES:
SCCS(=O)(=O)CCS
InChI:
InChI=1S/C4H10O2S3/c5-9(6,3-1-7)4-2-8/h7-8H,1-4H2
InChIKey:
YWXCBLUCVBSYNJ-UHFFFAOYSA-N

Cite this record

CBID:92028 http://www.chembase.cn/molecule-92028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-sulfanylethanesulfonyl)ethane-1-thiol
IUPAC Traditional name
2-(2-sulfanylethanesulfonyl)ethanethiol
Synonyms
Bis(2-mercaptoethyl) sulphone
2,2'-Sulphonyldiethanethiol
Bis(2-thioethyl) sulphone
2-Mercapto-benzoic Acid 2-(2-Mercaptobenzoyl)hydrazide
NSC 691995
NSC 704784
N,N'-Bis(2-mercaptobenzoyl)hydrazide
CAS Number
145626-87-5
292615-41-9
MDL Number
MFCD00467637
PubChem SID
162078726
PubChem CID
2735522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.741186  H Acceptors
H Donor LogD (pH = 5.5) -0.18589659 
LogD (pH = 7.4) -0.18770848  Log P -0.18587346 
Molar Refractivity 44.4896 cm3 Polarizability 18.425219 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)
Apperance
Beige Solid expand Show data source
Melting Point
170°C dec. expand Show data source
57-58°C expand Show data source
Storage Warning
Irritant/Stench/Moisture Sensitive/Store at -20°C/Store under Argon 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 - OR8251T external link
A useful reagent for the reduction of disulfides in aqueous solutions. A superior substitute for DTT.
Toronto Research Chemicals - B481825 external link
A selective inhibitor of HIV-1 integrase. Has no other effect on other retroviral targets, including reverse transcriptase, protease, and virus attachement, and exhibits no detectable activity against human topoisomerases I and II at concentrations that

REFERENCES

REFERENCES

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  • • Neamati, N., et al.: J. Med. Chem., 45, 5661 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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