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

C16H13FO2S — CID 106600673

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)C2CSc3ccccc3O2)ccc1F
InChIInChI=1S/C16H13FO2S/c1-10-8-11(6-7-12(10)17)16(18)14-9-20-15-5-3-2-4-13(15)19-14/h2-8,14H,9H2,1H3
InChIKeyAGHNYRFUUSEUHF-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.87
Rot. Bonds2

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

2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone (PubChem CID 106600673) has the molecular formula C16H13FO2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone
PubChem CID106600673
Molecular FormulaC16H13FO2S
Molecular Weight288.34 g/mol
Exact Mass288.06
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)C2CSc3ccccc3O2)ccc1F
InChIInChI=1S/C16H13FO2S/c1-10-8-11(6-7-12(10)17)16(18)14-9-20-15-5-3-2-4-13(15)19-14/h2-8,14H,9H2,1H3
InChIKeyAGHNYRFUUSEUHF-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone (CID 106600673) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)C2CSc3ccccc3O2)ccc1F.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is AGHNYRFUUSEUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2S/c1-10-8-11(6-7-12(10)17)16(18)14-9-20-15-5-3-2-4-13(15)19-14/h2-8,14H,9H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone?
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 288.34 g/mol, XLogP of 3.87, 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-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 106600673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).