5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile

C10H11FN2OS — CID 115657623

IUPAC5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
SMILESCS(=O)CCNc1ccc(F)cc1C#N
InChIInChI=1S/C10H11FN2OS/c1-15(14)5-4-13-10-3-2-9(11)6-8(10)7-12/h2-3,6,13H,4-5H2,1H3
InChIKeyBCBGNNSNYZTGLF-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.49
Rot. Bonds4

About 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile

5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile (PubChem CID 115657623) has the molecular formula C10H11FN2OS and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
PubChem CID115657623
Molecular FormulaC10H11FN2OS
Molecular Weight226.28 g/mol
Exact Mass226.06
IUPAC Name5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
SMILESCS(=O)CCNc1ccc(F)cc1C#N
InChIInChI=1S/C10H11FN2OS/c1-15(14)5-4-13-10-3-2-9(11)6-8(10)7-12/h2-3,6,13H,4-5H2,1H3
InChIKeyBCBGNNSNYZTGLF-UHFFFAOYSA-N
XLogP1.49
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile
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5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile (CID 115657623) is 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile is CS(=O)CCNc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile?
The InChIKey is BCBGNNSNYZTGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2OS/c1-15(14)5-4-13-10-3-2-9(11)6-8(10)7-12/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile?
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile is sourced from PubChem (CID 115657623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).