ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate

C13H19F3O4S — CID 156865305

IUPACethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC(SCC)CC1OCC
InChIInChI=1S/C13H19F3O4S/c1-4-18-8-7-9(21-6-3)20-11(13(14,15)16)10(8)12(17)19-5-2/h8-9H,4-7H2,1-3H3
InChIKeyMZEIMVXFGKKYBA-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.27
Rot. Bonds6

About ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate

ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 156865305) has the molecular formula C13H19F3O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID156865305
Molecular FormulaC13H19F3O4S
Molecular Weight328.35 g/mol
Exact Mass328.10
IUPAC Nameethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC(SCC)CC1OCC
InChIInChI=1S/C13H19F3O4S/c1-4-18-8-7-9(21-6-3)20-11(13(14,15)16)10(8)12(17)19-5-2/h8-9H,4-7H2,1-3H3
InChIKeyMZEIMVXFGKKYBA-UHFFFAOYSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 156865305) is ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)OC(SCC)CC1OCC.
What is the InChIKey of ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is MZEIMVXFGKKYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4S/c1-4-18-8-7-9(21-6-3)20-11(13(14,15)16)10(8)12(17)19-5-2/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 156865305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).