1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone

C13H17FO2S — CID 43220189

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSCC(C)C)cc1F
InChIInChI=1S/C13H17FO2S/c1-9(2)7-17-8-12(15)10-4-5-13(16-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyIETHUTSAFKGKIF-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.41
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone

1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 43220189) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID43220189
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSCC(C)C)cc1F
InChIInChI=1S/C13H17FO2S/c1-9(2)7-17-8-12(15)10-4-5-13(16-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyIETHUTSAFKGKIF-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-ylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220186
1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66128941
1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412803
1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099148
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
1-(2-methoxy-5-methylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137967
2-(4-chlorophenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220181
2-(2,4-dimethylphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220191
1-(2,5-dimethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625228
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43220185
4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
CID 15484969
1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105388

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone (CID 43220189) is 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone is COc1ccc(C(=O)CSCC(C)C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is IETHUTSAFKGKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-9(2)7-17-8-12(15)10-4-5-13(16-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 256.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 43220189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).