CAS 5863-20-7|ethyl 3-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-5-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...

General Information

Structure

Molecular Formula

C₇H₁₀N₂O₄S

Molecular Mass

218.2303

Exact Mass

218.03612781

Charge

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

Canonic Smiles

CCOC(=O)C1=NS(=O)(=O)NC(=C1)C

Isomeric Smiles

S1(=O)(=O)N=C(C=C(N1)C)C(=O)OCC

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

Polarizability

19.63199

Polar Surface Area

84.83

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Ethyl 1,6-dihydro-1,1-dioxo-5-methyl-1,2,6-thiadiazine-3-carboxylateEthyl 5-methyl-1,1-dioxo-1,6-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylateEthyl 5-methyl-1,1-dioxo-1,6-dihydro-1lambda~6~ 2,6-thiadiazine-3-carboxylateethyl 5-methyl-1,1-dioxo-1,6-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylate

IUPAC name

ethyl 3-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-5-carboxylate ethyl 3-methyl-1,1-dioxo-2H-1λ⁶,2,6-thiadiazine-5-carboxylate

IUPAC Traditional name

ethyl 5-methyl-1,1-dioxo-6H-1$l^{6},2,6-thiadiazine-3-carboxylate ethyl 5-methyl-1,1-dioxo-6H-1λ⁶,2,6-thiadiazine-3-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD08443997

PubChem SID

162047977

PubChem CID

18526094