5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile

C12H15FN2OS — CID 114012158

IUPAC5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
SMILESCCS(=O)CCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2OS/c1-2-17(16)6-5-15-9-10-3-4-12(13)11(7-10)8-14/h3-4,7,15H,2,5-6,9H2,1H3
InChIKeyRLKFSYVOIZYGSH-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.56
Rot. Bonds6

About 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile

5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile (PubChem CID 114012158) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
PubChem CID114012158
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
SMILESCCS(=O)CCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2OS/c1-2-17(16)6-5-15-9-10-3-4-12(13)11(7-10)8-14/h3-4,7,15H,2,5-6,9H2,1H3
InChIKeyRLKFSYVOIZYGSH-UHFFFAOYSA-N
XLogP1.56
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine
CID 115627155
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595
N-[(3-cyano-4-fluorophenyl)methyl]formamide
CID 87090895
2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 107880030

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile (CID 114012158) is 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile is CCS(=O)CCNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is RLKFSYVOIZYGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-2-17(16)6-5-15-9-10-3-4-12(13)11(7-10)8-14/h3-4,7,15H,2,5-6,9H2,1H3.
What are the key properties of 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile?
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 254.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 114012158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).