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

C18H18O2S — CID 106600749

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
SMILESCc1cc(C)cc(CC(=O)C2CSc3ccccc3O2)c1
InChIInChI=1S/C18H18O2S/c1-12-7-13(2)9-14(8-12)10-15(19)17-11-21-18-6-4-3-5-16(18)20-17/h3-9,17H,10-11H2,1-2H3
InChIKeyZUVYWMFUCKSJLQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.97
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone (PubChem CID 106600749) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
PubChem CID106600749
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
SMILESCc1cc(C)cc(CC(=O)C2CSc3ccccc3O2)c1
InChIInChI=1S/C18H18O2S/c1-12-7-13(2)9-14(8-12)10-15(19)17-11-21-18-6-4-3-5-16(18)20-17/h3-9,17H,10-11H2,1-2H3
InChIKeyZUVYWMFUCKSJLQ-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
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-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 106600843
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 106600644
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
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-(1-methylimidazol-2-yl)ethanone
CID 106600735
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)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone
CID 106600673
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
CID 106600750

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone (CID 106600749) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone is Cc1cc(C)cc(CC(=O)C2CSc3ccccc3O2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone?
The InChIKey is ZUVYWMFUCKSJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-12-7-13(2)9-14(8-12)10-15(19)17-11-21-18-6-4-3-5-16(18)20-17/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone has a molecular weight of 298.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone is sourced from PubChem (CID 106600749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).