3-(2-ethylsulfinylethylamino)benzonitrile

C11H14N2OS — CID 102817421

IUPAC3-(2-ethylsulfinylethylamino)benzonitrile
SMILESCCS(=O)CCNc1cccc(C#N)c1
InChIInChI=1S/C11H14N2OS/c1-2-15(14)7-6-13-11-5-3-4-10(8-11)9-12/h3-5,8,13H,2,6-7H2,1H3
InChIKeyJYVDIHSMEACDAU-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.74
Rot. Bonds5

About 3-(2-ethylsulfinylethylamino)benzonitrile

3-(2-ethylsulfinylethylamino)benzonitrile (PubChem CID 102817421) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(2-ethylsulfinylethylamino)benzonitrile.

Molecular Properties

Compound Name3-(2-ethylsulfinylethylamino)benzonitrile
PubChem CID102817421
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name3-(2-ethylsulfinylethylamino)benzonitrile
SMILESCCS(=O)CCNc1cccc(C#N)c1
InChIInChI=1S/C11H14N2OS/c1-2-15(14)7-6-13-11-5-3-4-10(8-11)9-12/h3-5,8,13H,2,6-7H2,1H3
InChIKeyJYVDIHSMEACDAU-UHFFFAOYSA-N
XLogP1.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 115631457
3-(3-cyanoanilino)-N-methylpropanamide
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3-(3-ethylsulfinylpropoxy)benzonitrile
CID 64692110
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
3-(4-aminobutylamino)benzonitrile
CID 94253346
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-(pent-4-ynylamino)benzonitrile
CID 115871888
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 102816217
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
3-(7-methyloctylamino)benzonitrile
CID 114004105

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfinylethylamino)benzonitrile?
The IUPAC name of 3-(2-ethylsulfinylethylamino)benzonitrile (CID 102817421) is 3-(2-ethylsulfinylethylamino)benzonitrile.
What is the SMILES notation for 3-(2-ethylsulfinylethylamino)benzonitrile?
The canonical SMILES for 3-(2-ethylsulfinylethylamino)benzonitrile is CCS(=O)CCNc1cccc(C#N)c1.
What is the InChIKey of 3-(2-ethylsulfinylethylamino)benzonitrile?
The InChIKey is JYVDIHSMEACDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-2-15(14)7-6-13-11-5-3-4-10(8-11)9-12/h3-5,8,13H,2,6-7H2,1H3.
What are the key properties of 3-(2-ethylsulfinylethylamino)benzonitrile?
3-(2-ethylsulfinylethylamino)benzonitrile has a molecular weight of 222.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfinylethylamino)benzonitrile is sourced from PubChem (CID 102817421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).