5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline

C15H15ClN2O3S — CID 70464595

IUPAC5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline
SMILESCCNc1cc(Oc2ccc(SC)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O3S/c1-3-17-13-8-10(4-6-14(13)18(19)20)21-15-7-5-11(22-2)9-12(15)16/h4-9,17H,3H2,1-2H3
InChIKeyXEJFLIIEPPBOMZ-UHFFFAOYSA-N
MW338.82 g/mol
LogP5.19
Rot. Bonds6

About 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline

5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline (PubChem CID 70464595) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline
PubChem CID70464595
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline
SMILESCCNc1cc(Oc2ccc(SC)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O3S/c1-3-17-13-8-10(4-6-14(13)18(19)20)21-15-7-5-11(22-2)9-12(15)16/h4-9,17H,3H2,1-2H3
InChIKeyXEJFLIIEPPBOMZ-UHFFFAOYSA-N
XLogP5.19
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.82
LogP ≤ 55.19
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

5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline
CID 88728381
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 88728380
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 70521489
dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
CID 70465488
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
1-butyl-2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]hydrazine
CID 12851507

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline?
The IUPAC name of 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline (CID 70464595) is 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline.
What is the SMILES notation for 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline?
The canonical SMILES for 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline is CCNc1cc(Oc2ccc(SC)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline?
The InChIKey is XEJFLIIEPPBOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-3-17-13-8-10(4-6-14(13)18(19)20)21-15-7-5-11(22-2)9-12(15)16/h4-9,17H,3H2,1-2H3.
What are the key properties of 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline?
5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline has a molecular weight of 338.82 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 70464595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).