3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

C12H20N2O4S — CID 53204223

IUPAC3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCCN1C=C(C(=O)OCCC(C)C)C(C)=NS1(=O)=O
InChIInChI=1S/C12H20N2O4S/c1-5-14-8-11(10(4)13-19(14,16)17)12(15)18-7-6-9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyCTUZABFFPHTRDA-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.50
Rot. Bonds5

About 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (PubChem CID 53204223) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
PubChem CID53204223
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCCN1C=C(C(=O)OCCC(C)C)C(C)=NS1(=O)=O
InChIInChI=1S/C12H20N2O4S/c1-5-14-8-11(10(4)13-19(14,16)17)12(15)18-7-6-9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyCTUZABFFPHTRDA-UHFFFAOYSA-N
XLogP1.50
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (CID 53204223) is 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is CCN1C=C(C(=O)OCCC(C)C)C(C)=NS1(=O)=O.
What is the InChIKey of 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is CTUZABFFPHTRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-5-14-8-11(10(4)13-19(14,16)17)12(15)18-7-6-9(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-ethyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 53204223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).