4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline

C10H14N2O2S — CID 63965009

IUPAC4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
SMILESCSCCNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2S/c1-8-3-4-9(11-5-6-15-2)10(7-8)12(13)14/h3-4,7,11H,5-6H2,1-2H3
InChIKeyQIPNDTDVSDCFJJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.68
Rot. Bonds5

About 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline

4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline (PubChem CID 63965009) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
PubChem CID63965009
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
SMILESCSCCNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2S/c1-8-3-4-9(11-5-6-15-2)10(7-8)12(13)14/h3-4,7,11H,5-6H2,1-2H3
InChIKeyQIPNDTDVSDCFJJ-UHFFFAOYSA-N
XLogP2.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 60632017
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CID 78906942
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline?
The IUPAC name of 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline (CID 63965009) is 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline.
What is the SMILES notation for 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline?
The canonical SMILES for 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline is CSCCNc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline?
The InChIKey is QIPNDTDVSDCFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-8-3-4-9(11-5-6-15-2)10(7-8)12(13)14/h3-4,7,11H,5-6H2,1-2H3.
What are the key properties of 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline?
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline has a molecular weight of 226.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline is sourced from PubChem (CID 63965009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).