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

C16H14O2S — CID 106600800

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CSc3ccccc3O2)cc1
InChIInChI=1S/C16H14O2S/c1-11-6-8-12(9-7-11)16(17)14-10-19-15-5-3-2-4-13(15)18-14/h2-9,14H,10H2,1H3
InChIKeyGPFUYAKORLTEOT-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.73
Rot. Bonds2

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

2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone (PubChem CID 106600800) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
PubChem CID106600800
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CSc3ccccc3O2)cc1
InChIInChI=1S/C16H14O2S/c1-11-6-8-12(9-7-11)16(17)14-10-19-15-5-3-2-4-13(15)18-14/h2-9,14H,10H2,1H3
InChIKeyGPFUYAKORLTEOT-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone
CID 106600673
2,3-dihydro-1,4-benzodioxin-3-yl-(4-methylphenyl)methanone
CID 43338806
2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone
CID 106600693
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
(2,5-dichlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
CID 106600672
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone
CID 106600818
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
CID 125151997
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-methylpentan-1-one
CID 107896448
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
CID 106600855
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 106600843

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone (CID 106600800) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2CSc3ccccc3O2)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone?
The InChIKey is GPFUYAKORLTEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-11-6-8-12(9-7-11)16(17)14-10-19-15-5-3-2-4-13(15)18-14/h2-9,14H,10H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone?
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone has a molecular weight of 270.35 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone is sourced from PubChem (CID 106600800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).