ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate

C13H19FN2O4S — CID 12901318

IUPACethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1(F)C(=O)NC(=O)NC1SC1CCCCC1
InChIInChI=1S/C13H19FN2O4S/c1-2-20-11(18)13(14)9(17)15-12(19)16-10(13)21-8-6-4-3-5-7-8/h8,10H,2-7H2,1H3,(H2,15,16,17,19)
InChIKeySIVQWATWCHERSB-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.49
Rot. Bonds4

About ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate

ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 12901318) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
PubChem CID12901318
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Nameethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1(F)C(=O)NC(=O)NC1SC1CCCCC1
InChIInChI=1S/C13H19FN2O4S/c1-2-20-11(18)13(14)9(17)15-12(19)16-10(13)21-8-6-4-3-5-7-8/h8,10H,2-7H2,1H3,(H2,15,16,17,19)
InChIKeySIVQWATWCHERSB-UHFFFAOYSA-N
XLogP1.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
CID 12901362
ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate
CID 173443435
ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate
CID 58287574
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 12890666
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-fluoro-2-hydroxycyclohexane-1-carboxylate
CID 19783078
ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844664
ethyl (4aR,8aR)-2-methyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazine-2-carboxylate
CID 131720887

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate (CID 12901318) is ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1(F)C(=O)NC(=O)NC1SC1CCCCC1.
What is the InChIKey of ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate?
The InChIKey is SIVQWATWCHERSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-2-20-11(18)13(14)9(17)15-12(19)16-10(13)21-8-6-4-3-5-7-8/h8,10H,2-7H2,1H3,(H2,15,16,17,19).
What are the key properties of ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate?
ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 12901318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).