2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone

C14H17FO2S — CID 113453748

IUPAC2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone
SMILESCOc1cccc(CC(=O)C2CCCCS2)c1F
InChIInChI=1S/C14H17FO2S/c1-17-12-6-4-5-10(14(12)15)9-11(16)13-7-2-3-8-18-13/h4-6,13H,2-3,7-9H2,1H3
InChIKeyUEPQIDWMAGGKRF-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.23
Rot. Bonds4

About 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone

2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone (PubChem CID 113453748) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone
PubChem CID113453748
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Name2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone
SMILESCOc1cccc(CC(=O)C2CCCCS2)c1F
InChIInChI=1S/C14H17FO2S/c1-17-12-6-4-5-10(14(12)15)9-11(16)13-7-2-3-8-18-13/h4-6,13H,2-3,7-9H2,1H3
InChIKeyUEPQIDWMAGGKRF-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bicyclo[3.1.0]hexanyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800338
1-(2-aminocyclohexyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 116579985
1-cyclopentyl-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 115800128
2-(2-fluoro-3-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547496
2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622986
4-cyclopentyl-1-(2-fluoro-3-methoxyphenyl)butan-2-one
CID 115800308
2-(5-fluoro-2-methylphenyl)-1-(thiolan-2-yl)ethanone
CID 105373334
3-cyclopropyl-1-(2-fluoro-3-methoxyphenyl)butan-2-one
CID 115800224
1-(6-azaspiro[2.5]octan-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 116573215
2-(2-fluoro-3-methoxyphenyl)-1-(thiolan-2-yl)ethanamine
CID 104794195
1-(2-fluoro-3-methoxyphenyl)-4-piperidin-2-ylbutan-2-one
CID 116563754
2-(2-chlorophenyl)-1-[(2S)-thiolan-2-yl]ethanone
CID 124512685

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone (CID 113453748) is 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone is COc1cccc(CC(=O)C2CCCCS2)c1F.
What is the InChIKey of 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone?
The InChIKey is UEPQIDWMAGGKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2S/c1-17-12-6-4-5-10(14(12)15)9-11(16)13-7-2-3-8-18-13/h4-6,13H,2-3,7-9H2,1H3.
What are the key properties of 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone?
2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone has a molecular weight of 268.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 113453748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).