2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile

C11H13N3O3S — CID 113236157

IUPAC2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
SMILESCCS(=O)CCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H13N3O3S/c1-2-18(17)6-5-13-11-4-3-10(14(15)16)7-9(11)8-12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyLGVNYIPSVCUFPZ-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.65
Rot. Bonds6

About 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile

2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile (PubChem CID 113236157) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
PubChem CID113236157
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
SMILESCCS(=O)CCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H13N3O3S/c1-2-18(17)6-5-13-11-4-3-10(14(15)16)7-9(11)8-12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyLGVNYIPSVCUFPZ-UHFFFAOYSA-N
XLogP1.65
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylsulfinylethyl)-2,4-dinitroaniline
CID 115626937
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 115626943
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
CID 103704647
2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
CID 115637263

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile (CID 113236157) is 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile is CCS(=O)CCNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile?
The InChIKey is LGVNYIPSVCUFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-2-18(17)6-5-13-11-4-3-10(14(15)16)7-9(11)8-12/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile?
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile has a molecular weight of 267.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 113236157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).