2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone

C13H15FO3S — CID 79965827

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone
SMILESCOc1ccc(CC(=O)C2CSCCO2)cc1F
InChIInChI=1S/C13H15FO3S/c1-16-12-3-2-9(6-10(12)14)7-11(15)13-8-18-5-4-17-13/h2-3,6,13H,4-5,7-8H2,1H3
InChIKeyUIWMKPJUFYRCGI-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.08
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone

2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone (PubChem CID 79965827) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone
PubChem CID79965827
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone
SMILESCOc1ccc(CC(=O)C2CSCCO2)cc1F
InChIInChI=1S/C13H15FO3S/c1-16-12-3-2-9(6-10(12)14)7-11(15)13-8-18-5-4-17-13/h2-3,6,13H,4-5,7-8H2,1H3
InChIKeyUIWMKPJUFYRCGI-UHFFFAOYSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622986
2-(3,4-dimethoxyphenyl)-1-(1,4-dioxan-2-yl)ethanone
CID 62805451
1-(1,4-oxathian-2-yl)-2-pyridin-4-ylethanone
CID 79962566
2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171940849
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82909471
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 107186738
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938762
1-(cyclopropylmethylamino)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116557505

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone (CID 79965827) is 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone is COc1ccc(CC(=O)C2CSCCO2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone?
The InChIKey is UIWMKPJUFYRCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c1-16-12-3-2-9(6-10(12)14)7-11(15)13-8-18-5-4-17-13/h2-3,6,13H,4-5,7-8H2,1H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone?
2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone has a molecular weight of 270.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone is sourced from PubChem (CID 79965827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).