3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline

C14H20N2O3S — CID 80527892

IUPAC3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline
SMILESCCOc1cc(NCC2(C)CCCS2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-3-19-13-9-11(5-6-12(13)16(17)18)15-10-14(2)7-4-8-20-14/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyHQHLCLPPQMPCHO-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.69
Rot. Bonds6

About 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline

3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline (PubChem CID 80527892) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline
PubChem CID80527892
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline
SMILESCCOc1cc(NCC2(C)CCCS2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-3-19-13-9-11(5-6-12(13)16(17)18)15-10-14(2)7-4-8-20-14/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyHQHLCLPPQMPCHO-UHFFFAOYSA-N
XLogP3.69
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.69
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-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
CID 83003088
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80853026
2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 115669367
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline
CID 79870902
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
CID 103741814
4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106381995

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline (CID 80527892) is 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline is CCOc1cc(NCC2(C)CCCS2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline?
The InChIKey is HQHLCLPPQMPCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-19-13-9-11(5-6-12(13)16(17)18)15-10-14(2)7-4-8-20-14/h5-6,9,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline?
3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline has a molecular weight of 296.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 80527892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).