1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone

C14H14N2O2S — CID 106600735

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
SMILESCn1ccnc1CC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C14H14N2O2S/c1-16-7-6-15-14(16)8-10(17)12-9-19-13-5-3-2-4-11(13)18-12/h2-7,12H,8-9H2,1H3
InChIKeyPCCWJJFGHZWXJA-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.09
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone (PubChem CID 106600735) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
PubChem CID106600735
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
SMILESCn1ccnc1CC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C14H14N2O2S/c1-16-7-6-15-14(16)8-10(17)12-9-19-13-5-3-2-4-11(13)18-12/h2-7,12H,8-9H2,1H3
InChIKeyPCCWJJFGHZWXJA-UHFFFAOYSA-N
XLogP2.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 106600974
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-(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-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 106600644
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
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
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 106601006
2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone
CID 106600693

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone (CID 106600735) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone is Cn1ccnc1CC(=O)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone?
The InChIKey is PCCWJJFGHZWXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-16-7-6-15-14(16)8-10(17)12-9-19-13-5-3-2-4-11(13)18-12/h2-7,12H,8-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone has a molecular weight of 274.34 g/mol, XLogP of 2.09, 3 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-(1-methylimidazol-2-yl)ethanone is sourced from PubChem (CID 106600735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).