2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone

C13H15FO2S — CID 80622986

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
SMILESCOc1ccc(CC(=O)C2CCCS2)cc1F
InChIInChI=1S/C13H15FO2S/c1-16-12-5-4-9(7-10(12)14)8-11(15)13-3-2-6-17-13/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyTVGGSVWOMQLINQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.84
Rot. Bonds4

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

2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone (PubChem CID 80622986) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
PubChem CID80622986
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
SMILESCOc1ccc(CC(=O)C2CCCS2)cc1F
InChIInChI=1S/C13H15FO2S/c1-16-12-5-4-9(7-10(12)14)8-11(15)13-3-2-6-17-13/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyTVGGSVWOMQLINQ-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
CID 82920407
2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171940849
1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 107186738
2-(2,3-dihydro-1H-inden-5-yl)-1-(thiolan-2-yl)ethanone
CID 80622050
2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone
CID 113453748
2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone
CID 79965827
2-(5-fluoro-2-methylphenyl)-1-(thiolan-2-yl)ethanone
CID 105373334
2-(4-ethylphenyl)-1-(thian-2-yl)ethanone
CID 80621728
2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone
CID 105405431
2-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119509889
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
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-(thiolan-2-yl)ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone (CID 80622986) is 2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone is COc1ccc(CC(=O)C2CCCS2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone?
The InChIKey is TVGGSVWOMQLINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-16-12-5-4-9(7-10(12)14)8-11(15)13-3-2-6-17-13/h4-5,7,13H,2-3,6,8H2,1H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone?
2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone has a molecular weight of 254.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone is sourced from PubChem (CID 80622986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).