1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone

C13H10FN3O2S — CID 90935174

IUPAC1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone
SMILESCSc1nccc(C(N=O)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H10FN3O2S/c1-20-13-15-7-6-10(16-13)11(17-19)12(18)8-2-4-9(14)5-3-8/h2-7,11H,1H3
InChIKeyDOKFKSMUVWVQQQ-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.03
Rot. Bonds5

About 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone

1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone (PubChem CID 90935174) has the molecular formula C13H10FN3O2S and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone
PubChem CID90935174
Molecular FormulaC13H10FN3O2S
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC Name1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone
SMILESCSc1nccc(C(N=O)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H10FN3O2S/c1-20-13-15-7-6-10(16-13)11(17-19)12(18)8-2-4-9(14)5-3-8/h2-7,11H,1H3
InChIKeyDOKFKSMUVWVQQQ-UHFFFAOYSA-N
XLogP3.03
TPSA72.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone (CID 90935174) is 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone is CSc1nccc(C(N=O)C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone?
The InChIKey is DOKFKSMUVWVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S/c1-20-13-15-7-6-10(16-13)11(17-19)12(18)8-2-4-9(14)5-3-8/h2-7,11H,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone?
1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone has a molecular weight of 291.31 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone is sourced from PubChem (CID 90935174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).