2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone

C14H10FNO2S — CID 106600818

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)C1CSc2ccccc2O1
InChIInChI=1S/C14H10FNO2S/c15-10-7-16-6-5-9(10)14(17)12-8-19-13-4-2-1-3-11(13)18-12/h1-7,12H,8H2
InChIKeyIEUZYMBTEHCWLP-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.96
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone

2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone (PubChem CID 106600818) has the molecular formula C14H10FNO2S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone
PubChem CID106600818
Molecular FormulaC14H10FNO2S
Molecular Weight275.30 g/mol
Exact Mass275.04
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)C1CSc2ccccc2O1
InChIInChI=1S/C14H10FNO2S/c15-10-7-16-6-5-9(10)14(17)12-8-19-13-4-2-1-3-11(13)18-12/h1-7,12H,8H2
InChIKeyIEUZYMBTEHCWLP-UHFFFAOYSA-N
XLogP2.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dichlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
CID 106600672
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone
CID 106600673
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782705
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
CID 106600855
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600819
cyclobutyl-(3-fluoro-4-pyridinyl)methanone
CID 119030457
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
CID 106600845
(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95277407

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone (CID 106600818) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone is O=C(c1ccncc1F)C1CSc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is IEUZYMBTEHCWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO2S/c15-10-7-16-6-5-9(10)14(17)12-8-19-13-4-2-1-3-11(13)18-12/h1-7,12H,8H2.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone?
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 275.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 106600818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).