CAS
94108-06-2 Purity
96%
94108-06-2 Purity
96%
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Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate
CAS
94108-12-0
Catalog Number
ACM94108120
Category
Other Products
Molecular Weight
297.326900 [g/mol]
Molecular Formula
C13H15NO5S
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Specification
Synonyms
EINECS 302-350-2, CID11971265, Methyl 4-((dimethylamino)thioxomethoxy)-o-acetylsalicylate, 94108-12-0
IUPAC Name
methyl 2-acetyloxy-4-(dimethylcarbamothioyloxy)benzoate
Canonical SMILES
CC(=O)OC1=C(C=CC(=C1)OC(=S)N(C)C)C(=O)OC
InChI Key
GEHCHPPPQGTLNE-UHFFFAOYSA-N
Boiling Point
377.4ºC at 760mmHg
Flash Point
182.1ºC
Density
1.269g/cm³
EC Number
302-350-2
Exact Mass
297.06700
H-Bond Acceptor
5
H-Bond Donor
0
What is the molecular formula of Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate?
The molecular formula is C13H15NO5S.
What are some synonyms for Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate?
Some synonyms include Methyl 4-((dimethylamino)thioxomethoxy)-o-acetylsalicylate and DTXSID40240564.
When was Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate created and modified in PubChem?
It was created on 2006-12-27 and modified on 2023-12-30.
What is the InChIKey for Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate?
The InChIKey is GEHCHPPPQGTLNE-UHFFFAOYSA-N.
What is the topological polar surface area of Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate?
The topological polar surface area is 97.2 Ų.
How many hydrogen bond acceptors does Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate have?
It has 6 hydrogen bond acceptors.
What is the formal charge of Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate?
The formal charge is 0.
How many rotatable bonds does Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate have?
It has 6 rotatable bonds.
Is Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate a canonicalized compound in PubChem?
Yes, the compound is canonicalized in PubChem.
What is the molecular weight of Methyl 4-[(dimethylamino)thioxomethoxy]-O-acetylsalicylate?
The molecular weight is 297.33 g/mol.
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![Methyl 4-[(dimethylamino)thioxomethoxy]salicylate](https://resource.alfa-chemistry.com/structure/94108-13-1.gif)
