1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone

C13H16O3S — CID 106600878

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
SMILESCC(C)OCC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C13H16O3S/c1-9(2)15-7-10(14)12-8-17-13-6-4-3-5-11(13)16-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyGKNDHMSHUFLFOZ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.53
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone (PubChem CID 106600878) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
PubChem CID106600878
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
SMILESCC(C)OCC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C13H16O3S/c1-9(2)15-7-10(14)12-8-17-13-6-4-3-5-11(13)16-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyGKNDHMSHUFLFOZ-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
CID 107896448
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
CID 106600750
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
CID 106600845
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 106600843
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)-2-(1-methylimidazol-2-yl)ethanone
CID 106600735
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
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-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 106600644
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600819

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone (CID 106600878) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone is CC(C)OCC(=O)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone?
The InChIKey is GKNDHMSHUFLFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(2)15-7-10(14)12-8-17-13-6-4-3-5-11(13)16-12/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone has a molecular weight of 252.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone is sourced from PubChem (CID 106600878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).