1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone

C13H17FO2S — CID 107767876

IUPAC1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone
SMILESCCC(C)CS(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-3-10(2)8-17(16)9-13(15)11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyRQQJGSOLLNGUDL-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.80
Rot. Bonds6

About 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone

1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone (PubChem CID 107767876) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone
PubChem CID107767876
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone
SMILESCCC(C)CS(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-3-10(2)8-17(16)9-13(15)11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyRQQJGSOLLNGUDL-UHFFFAOYSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-2-pentylsulfinylethanone
CID 107765698
1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone
CID 107767827
4-amino-1-(2-fluorophenyl)-3-methylbutan-1-one
CID 116596540
3-amino-1-(2-fluorophenyl)butan-1-one
CID 81462850
2-cyclopentylsulfinyl-1-(2-fluorophenyl)ethanone
CID 64639778
1-(2-fluorophenyl)pentane-1,3-dione
CID 28896114
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
1-(2-fluorophenyl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43219744
1-(2-fluorophenyl)-2-[1-hydroxypropan-2-yl(methyl)amino]ethanone
CID 104552726
1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
1-(2-fluorophenyl)butan-1-one;2-propoxybutane
CID 156796432
1-(2-fluorophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62744150

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone (CID 107767876) is 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone is CCC(C)CS(=O)CC(=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone?
The InChIKey is RQQJGSOLLNGUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-3-10(2)8-17(16)9-13(15)11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone?
1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone has a molecular weight of 256.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone is sourced from PubChem (CID 107767876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).