1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

C12H14F6O3S — CID 13418462

IUPAC1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCCO[C@@H]1C[C@H](SCC)OC(C(F)(F)F)=C1C(=O)C(F)(F)F
InChIInChI=1S/C12H14F6O3S/c1-3-20-6-5-7(22-4-2)21-10(12(16,17)18)8(6)9(19)11(13,14)15/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyIBCPNPQXBNWHNC-RQJHMYQMSA-N
MW352.30 g/mol
LogP3.84
Rot. Bonds5

About 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (PubChem CID 13418462) has the molecular formula C12H14F6O3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
PubChem CID13418462
Molecular FormulaC12H14F6O3S
Molecular Weight352.30 g/mol
Exact Mass352.06
IUPAC Name1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCCO[C@@H]1C[C@H](SCC)OC(C(F)(F)F)=C1C(=O)C(F)(F)F
InChIInChI=1S/C12H14F6O3S/c1-3-20-6-5-7(22-4-2)21-10(12(16,17)18)8(6)9(19)11(13,14)15/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyIBCPNPQXBNWHNC-RQJHMYQMSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (CID 13418462) is 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is CCO[C@@H]1C[C@H](SCC)OC(C(F)(F)F)=C1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is IBCPNPQXBNWHNC-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H14F6O3S/c1-3-20-6-5-7(22-4-2)21-10(12(16,17)18)8(6)9(19)11(13,14)15/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 352.30 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-ethoxy-2-ethylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 13418462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).