Home > Compound List > Compound details
76078-81-4 molecular structure
click picture or here to close

2,5-dioxopyrrolidin-1-yl 6-(methanesulfonylsulfanyl)hexanoate

ChemBase ID: 177942
Molecular Formular: C11H17NO6S2
Molecular Mass: 323.38578
Monoisotopic Mass: 323.04972927
SMILES and InChIs

SMILES:
C1CC(=O)N(C1=O)OC(=O)CCCCCSS(=O)(=O)C
Canonical SMILES:
O=C(ON1C(=O)CCC1=O)CCCCCSS(=O)(=O)C
InChI:
InChI=1S/C11H17NO6S2/c1-20(16,17)19-8-4-2-3-5-11(15)18-12-9(13)6-7-10(12)14/h2-8H2,1H3
InChIKey:
IVIKTTIJCNVVSA-UHFFFAOYSA-N

Cite this record

CBID:177942 http://www.chembase.cn/molecule-177942.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 6-(methanesulfonylsulfanyl)hexanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 6-(methanesulfonylsulfanyl)hexanoate
Synonyms
MTS-6-NHS
6-[(Methanethisulfonyl)thio]hexanoic acid, N-succinimidyl ester
N-Succinimidyloxycarboxypentyl Methanethiosulfonate
Methanesulfonothioic Acid S-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl] Ester
N-Succinimidyloxycarbonylpentyl Methanethiosulfonate
CAS Number
76078-81-4
PubChem SID
164233852
PubChem CID
3614736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S691290 external link Add to cart
PubChem 3614736 external link
Data Source Data ID Price
TRC
S691290 external link Add to cart Please log in.
Data Source Data ID
PubChem 3614736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.709124  H Acceptors
H Donor LogD (pH = 5.5) 0.1749112 
LogD (pH = 7.4) 0.1749112  Log P 0.1749112 
Molar Refractivity 72.8075 cm3 Polarizability 29.828117 Å3
Polar Surface Area 97.82 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
DMSOChloroform expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
64-67°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture Sensitive: Desiccate 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 - S691290 external link
A heterobifunctional sulfhydryl cross-linking reagent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle