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

C14H20F2N2O4S — CID 161205696

IUPACethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(C2CCC(F)(F)CC2)=NS(=O)(=O)N1CC
InChIInChI=1S/C14H20F2N2O4S/c1-3-18-12(13(19)22-4-2)9-11(17-23(18,20)21)10-5-7-14(15,16)8-6-10/h9-10H,3-8H2,1-2H3
InChIKeyUVOIRJKCYSLMNB-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.28
Rot. Bonds4

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

ethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (PubChem CID 161205696) has the molecular formula C14H20F2N2O4S and a molecular weight of 350.39 g/mol. Its IUPAC name is ethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
PubChem CID161205696
Molecular FormulaC14H20F2N2O4S
Molecular Weight350.39 g/mol
Exact Mass350.11
IUPAC Nameethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(C2CCC(F)(F)CC2)=NS(=O)(=O)N1CC
InChIInChI=1S/C14H20F2N2O4S/c1-3-18-12(13(19)22-4-2)9-11(17-23(18,20)21)10-5-7-14(15,16)8-6-10/h9-10H,3-8H2,1-2H3
InChIKeyUVOIRJKCYSLMNB-UHFFFAOYSA-N
XLogP2.28
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.28
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-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The IUPAC name of ethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (CID 161205696) is ethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The canonical SMILES for ethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is CCOC(=O)C1=CC(C2CCC(F)(F)CC2)=NS(=O)(=O)N1CC.
What is the InChIKey of ethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The InChIKey is UVOIRJKCYSLMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O4S/c1-3-18-12(13(19)22-4-2)9-11(17-23(18,20)21)10-5-7-14(15,16)8-6-10/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
ethyl 5-(4,4-difluorocyclohexyl)-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 2.28, 4 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-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is sourced from PubChem (CID 161205696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).