2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone

C16H12Cl2O2S — CID 106600667

IUPAC2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)C1CSc2ccccc2O1
InChIInChI=1S/C16H12Cl2O2S/c17-11-4-3-5-12(18)10(11)8-13(19)15-9-21-16-7-2-1-6-14(16)20-15/h1-7,15H,8-9H2
InChIKeyYYUPTTLDNCSRPR-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.66
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone

2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone (PubChem CID 106600667) has the molecular formula C16H12Cl2O2S and a molecular weight of 339.24 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
PubChem CID106600667
Molecular FormulaC16H12Cl2O2S
Molecular Weight339.24 g/mol
Exact Mass337.99
IUPAC Name2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)C1CSc2ccccc2O1
InChIInChI=1S/C16H12Cl2O2S/c17-11-4-3-5-12(18)10(11)8-13(19)15-9-21-16-7-2-1-6-14(16)20-15/h1-7,15H,8-9H2
InChIKeyYYUPTTLDNCSRPR-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
CID 106600845
(2,5-dichlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
CID 106600672
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
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
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
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
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)-3-ethylheptan-1-one
CID 106600750
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
CID 107896448

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone (CID 106600667) is 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone is O=C(Cc1c(Cl)cccc1Cl)C1CSc2ccccc2O1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone?
The InChIKey is YYUPTTLDNCSRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2S/c17-11-4-3-5-12(18)10(11)8-13(19)15-9-21-16-7-2-1-6-14(16)20-15/h1-7,15H,8-9H2.
What are the key properties of 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone?
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone has a molecular weight of 339.24 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone is sourced from PubChem (CID 106600667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).