2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone

C16H19FO2S — CID 171940849

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCOc1ccc(CC(=O)C2CC3CCC(C2)S3)cc1F
InChIInChI=1S/C16H19FO2S/c1-19-16-5-2-10(6-14(16)17)7-15(18)11-8-12-3-4-13(9-11)20-12/h2,5-6,11-13H,3-4,7-9H2,1H3
InChIKeyMHIYKTHFBSVERR-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.62
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone

2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 171940849) has the molecular formula C16H19FO2S and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID171940849
Molecular FormulaC16H19FO2S
Molecular Weight294.39 g/mol
Exact Mass294.11
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCOc1ccc(CC(=O)C2CC3CCC(C2)S3)cc1F
InChIInChI=1S/C16H19FO2S/c1-19-16-5-2-10(6-14(16)17)7-15(18)11-8-12-3-4-13(9-11)20-12/h2,5-6,11-13H,3-4,7-9H2,1H3
InChIKeyMHIYKTHFBSVERR-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622986
tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940855
1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 107186738
tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940865
2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone
CID 79965827
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
1-(cyclopropylmethylamino)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116557505
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
N-(4-aminocyclohexyl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 119474491
1-(3,5-dimethylphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966135
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119509889

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone (CID 171940849) is 2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone is COc1ccc(CC(=O)C2CC3CCC(C2)S3)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is MHIYKTHFBSVERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2S/c1-19-16-5-2-10(6-14(16)17)7-15(18)11-8-12-3-4-13(9-11)20-12/h2,5-6,11-13H,3-4,7-9H2,1H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone?
2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 294.39 g/mol, XLogP of 3.62, 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-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 171940849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).