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7651-65-2 molecular structure
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3-(methanesulfonylsulfanyl)prop-1-yne

ChemBase ID: 176998
Molecular Formular: C4H6O2S2
Molecular Mass: 150.21924
Monoisotopic Mass: 149.98092143
SMILES and InChIs

SMILES:
S(=O)(=O)(SCC#C)C
Canonical SMILES:
C#CCSS(=O)(=O)C
InChI:
InChI=1S/C4H6O2S2/c1-3-4-7-8(2,5)6/h1H,4H2,2H3
InChIKey:
BLCBCXUNFGTUJI-UHFFFAOYSA-N

Cite this record

CBID:176998 http://www.chembase.cn/molecule-176998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methanesulfonylsulfanyl)prop-1-yne
IUPAC Traditional name
3-(methanesulfonylsulfanyl)prop-1-yne
Synonyms
Thiomethanesulfonic Acid S-2-Propynyl Ester
2-Propyne-1-thiol Methanesulfonate
Propargyl Methanethiosulfonate
CAS Number
7651-65-2
PubChem SID
164232908
PubChem CID
29986572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P767300 external link Add to cart
PubChem 29986572 external link
Data Source Data ID Price
TRC
P767300 external link Add to cart Please log in.
Data Source Data ID
PubChem 29986572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.14061429  LogD (pH = 7.4) 0.14061429 
Log P 0.14061429  Molar Refractivity 35.0929 cm3
Polarizability 14.357196 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
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under inert atmosphere expand Show data source
Storage Warning
Moisture and Light Sensitive 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 - P767300 external link
Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease. Useful for mapping the pore-lining regions of the ryanodine receptor.

REFERENCES

REFERENCES

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  • • Weidner, J. P., et al.: J. Med. Chem., 7, 671 (1964)
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PATENTS

PATENTS

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INTERNET

INTERNET

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