Home > Compound List > Compound details
7559-45-7 molecular structure
click picture or here to close

1-(methanesulfonylsulfanyl)octane

ChemBase ID: 175643
Molecular Formular: C9H20O2S2
Molecular Mass: 224.3839
Monoisotopic Mass: 224.09047188
SMILES and InChIs

SMILES:
CS(=O)(=O)SCCCCCCCC
Canonical SMILES:
CCCCCCCCSS(=O)(=O)C
InChI:
InChI=1S/C9H20O2S2/c1-3-4-5-6-7-8-9-12-13(2,10)11/h3-9H2,1-2H3
InChIKey:
TUYNUTSGVHXNKX-UHFFFAOYSA-N

Cite this record

CBID:175643 http://www.chembase.cn/molecule-175643.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(methanesulfonylsulfanyl)octane
IUPAC Traditional name
1-(methanesulfonylsulfanyl)octane
Synonyms
Methanesulfonothioic Acid S-Octyl Ester
Octyl Methanethiosulfonate
CAS Number
7559-45-7
PubChem SID
164231553
PubChem CID
276617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O291250 external link Add to cart
PubChem 276617 external link
Data Source Data ID Price
TRC
O291250 external link Add to cart Please log in.
Data Source Data ID
PubChem 276617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.014705  LogD (pH = 7.4) 3.014705 
Log P 3.014705  Molar Refractivity 59.7903 cm3
Polarizability 24.612753 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
Pale Yellow Oil expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
Storage Warning
Reactive With Nucleophiles 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 - O291250 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.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Xu, M. & Akabus, M.H.: J. Biol. Chem., 268, 21505 (1993)
  • • Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
  • • Yang, N. et al.: Neuron, 16, 113 (1993)
  • • Kuner, T. et al.: Neuron, 17, 343 (1996)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle