ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate

C13H18F2N2O4S — CID 159171886

IUPACethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(C2CCC(F)(F)CC2)=NS(=O)(=O)N1C
InChIInChI=1S/C13H18F2N2O4S/c1-3-21-12(18)11-8-10(16-22(19,20)17(11)2)9-4-6-13(14,15)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyKLUHMJYANPNPBV-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.89
Rot. Bonds3

About ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate

ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (PubChem CID 159171886) has the molecular formula C13H18F2N2O4S and a molecular weight of 336.36 g/mol. Its IUPAC name is ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
PubChem CID159171886
Molecular FormulaC13H18F2N2O4S
Molecular Weight336.36 g/mol
Exact Mass336.10
IUPAC Nameethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(C2CCC(F)(F)CC2)=NS(=O)(=O)N1C
InChIInChI=1S/C13H18F2N2O4S/c1-3-21-12(18)11-8-10(16-22(19,20)17(11)2)9-4-6-13(14,15)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyKLUHMJYANPNPBV-UHFFFAOYSA-N
XLogP1.89
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The IUPAC name of ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (CID 159171886) is ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The canonical SMILES for ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is CCOC(=O)C1=CC(C2CCC(F)(F)CC2)=NS(=O)(=O)N1C.
What is the InChIKey of ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The InChIKey is KLUHMJYANPNPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O4S/c1-3-21-12(18)11-8-10(16-22(19,20)17(11)2)9-4-6-13(14,15)7-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate has a molecular weight of 336.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4-difluorocyclohexyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is sourced from PubChem (CID 159171886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).