1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone

C16H18N2O2S — CID 106600644

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1CC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C16H18N2O2S/c1-3-18-12(8-11(2)17-18)9-13(19)15-10-21-16-7-5-4-6-14(16)20-15/h4-8,15H,3,9-10H2,1-2H3
InChIKeyCKLDFXSCQMAQSI-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.88
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone (PubChem CID 106600644) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
PubChem CID106600644
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1CC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C16H18N2O2S/c1-3-18-12(8-11(2)17-18)9-13(19)15-10-21-16-7-5-4-6-14(16)20-15/h4-8,15H,3,9-10H2,1-2H3
InChIKeyCKLDFXSCQMAQSI-UHFFFAOYSA-N
XLogP2.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 106600843
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600819
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 106600735
2-(2-ethyl-5-methylpyrazol-3-yl)-1-thiomorpholin-3-ylethanone
CID 116609657
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
1-cyclooctyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 80601563
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 115779788
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
CID 106600845
3-amino-1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbutan-2-one
CID 116560245

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone (CID 106600644) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone is CCn1nc(C)cc1CC(=O)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The InChIKey is CKLDFXSCQMAQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-18-12(8-11(2)17-18)9-13(19)15-10-21-16-7-5-4-6-14(16)20-15/h4-8,15H,3,9-10H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone has a molecular weight of 302.40 g/mol, XLogP of 2.88, 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-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 106600644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).