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5863-20-7 molecular structure
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ethyl 3-methyl-1,1-dioxo-2H-1λ6,2,6-thiadiazine-5-carboxylate

ChemBase ID: 43214
Molecular Formular: C7H10N2O4S
Molecular Mass: 218.2303
Monoisotopic Mass: 218.03612781
SMILES and InChIs

SMILES:
S1(=O)(=O)N=C(C=C(N1)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1=NS(=O)(=O)NC(=C1)C
InChI:
InChI=1S/C7H10N2O4S/c1-3-13-7(10)6-4-5(2)8-14(11,12)9-6/h4,8H,3H2,1-2H3
InChIKey:
XPFJZWOGEBQAHN-UHFFFAOYSA-N

Cite this record

CBID:43214 http://www.chembase.cn/molecule-43214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-methyl-1,1-dioxo-2H-1λ6,2,6-thiadiazine-5-carboxylate
ethyl 3-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-5-carboxylate
IUPAC Traditional name
ethyl 5-methyl-1,1-dioxo-6H-1λ6,2,6-thiadiazine-3-carboxylate
ethyl 5-methyl-1,1-dioxo-6H-1$l^{6},2,6-thiadiazine-3-carboxylate
Synonyms
Ethyl 5-methyl-1,1-dioxo-1,6-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylate
Ethyl 1,6-dihydro-1,1-dioxo-5-methyl-1,2,6-thiadiazine-3-carboxylate
ethyl 5-methyl-1,1-dioxo-1,6-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylate
Ethyl 5-methyl-1,1-dioxo-1,6-dihydro-1lambda~6~ 2,6-thiadiazine-3-carboxylate
CAS Number
5863-20-7
MDL Number
MFCD08443997
PubChem SID
162047977
PubChem CID
18526094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.027212  H Acceptors
H Donor LogD (pH = 5.5) -0.120213464 
LogD (pH = 7.4) -0.12905969  Log P -0.120099194 
Molar Refractivity 50.386 cm3 Polarizability 19.63199 Å3
Polar Surface Area 84.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99 - 101 °C expand Show data source
99-101°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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