3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline

C11H16N2O3S — CID 63965225

IUPAC3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
SMILESCCOc1cc(NCCSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3S/c1-3-16-11-8-9(12-6-7-17-2)4-5-10(11)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeySSOUBNPISWFGNB-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.77
Rot. Bonds7

About 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline

3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline (PubChem CID 63965225) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
PubChem CID63965225
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
SMILESCCOc1cc(NCCSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3S/c1-3-16-11-8-9(12-6-7-17-2)4-5-10(11)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeySSOUBNPISWFGNB-UHFFFAOYSA-N
XLogP2.77
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline (CID 63965225) is 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline is CCOc1cc(NCCSC)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline?
The InChIKey is SSOUBNPISWFGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-16-11-8-9(12-6-7-17-2)4-5-10(11)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline?
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline has a molecular weight of 256.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline is sourced from PubChem (CID 63965225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).