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

Name: 1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₆F₃NO₄S — CID 167886751

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID	167886751
Molecular Formula	C₁₄H₁₆F₃NO₄S
Molecular Weight	351.35 g/mol
Exact Mass	351.08
IUPAC Name	1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILES	CC(=O)c1ccc(C(F)(F)F)nc1OCC1CCCS(=O)(=O)C1
InChI	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
InChIKey	GXLWBDPSUUPDRA-UHFFFAOYSA-N
XLogP	2.51
TPSA	73.33 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.35
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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).

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Sources

PubChem CID 167886751 — identifiers, structure, computed properties (public domain)

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