1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone

C14H16F3NO4S — CID 167886751

IUPAC1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)nc1OCC1CCCS(=O)(=O)C1
InChIInChI=1S/C14H16F3NO4S/c1-9(19)11-4-5-12(14(15,16)17)18-13(11)22-7-10-3-2-6-23(20,21)8-10/h4-5,10H,2-3,6-8H2,1H3
InChIKeyGXLWBDPSUUPDRA-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.51
Rot. Bonds4

About 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone

1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 167886751) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID167886751
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)nc1OCC1CCCS(=O)(=O)C1
InChIInChI=1S/C14H16F3NO4S/c1-9(19)11-4-5-12(14(15,16)17)18-13(11)22-7-10-3-2-6-23(20,21)8-10/h4-5,10H,2-3,6-8H2,1H3
InChIKeyGXLWBDPSUUPDRA-UHFFFAOYSA-N
XLogP2.51
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone (CID 167886751) is 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone is CC(=O)c1ccc(C(F)(F)F)nc1OCC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is GXLWBDPSUUPDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-9(19)11-4-5-12(14(15,16)17)18-13(11)22-7-10-3-2-6-23(20,21)8-10/h4-5,10H,2-3,6-8H2,1H3.
What are the key properties of 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone?
1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 351.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 167886751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).