1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C16H12F3NO3S — CID 2747336

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)11-2-4-15(20-8-11)24-9-12(21)10-1-3-13-14(7-10)23-6-5-22-13/h1-4,7-8H,5-6,9H2
InChIKeySBLPAAYTWLGCHE-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.85
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 2747336) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID2747336
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)11-2-4-15(20-8-11)24-9-12(21)10-1-3-13-14(7-10)23-6-5-22-13/h1-4,7-8H,5-6,9H2
InChIKeySBLPAAYTWLGCHE-UHFFFAOYSA-N
XLogP3.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 2747336) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is SBLPAAYTWLGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c17-16(18,19)11-2-4-15(20-8-11)24-9-12(21)10-1-3-13-14(7-10)23-6-5-22-13/h1-4,7-8H,5-6,9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 355.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 2747336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).