4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline

C9H9FN2O2S — CID 1473125

IUPAC4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline
SMILESCSC(=C[N+](=O)[O-])Nc1ccc(F)cc1
InChIInChI=1S/C9H9FN2O2S/c1-15-9(6-12(13)14)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3
InChIKeyNTSJTUJGPDBKPP-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.68
Rot. Bonds4

About 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline

4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline (PubChem CID 1473125) has the molecular formula C9H9FN2O2S and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline
PubChem CID1473125
Molecular FormulaC9H9FN2O2S
Molecular Weight228.25 g/mol
Exact Mass228.04
IUPAC Name4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline
SMILESCSC(=C[N+](=O)[O-])Nc1ccc(F)cc1
InChIInChI=1S/C9H9FN2O2S/c1-15-9(6-12(13)14)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3
InChIKeyNTSJTUJGPDBKPP-UHFFFAOYSA-N
XLogP2.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline?
The IUPAC name of 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline (CID 1473125) is 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline.
What is the SMILES notation for 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline?
The canonical SMILES for 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline is CSC(=C[N+](=O)[O-])Nc1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline?
The InChIKey is NTSJTUJGPDBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2S/c1-15-9(6-12(13)14)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3.
What are the key properties of 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline?
4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline has a molecular weight of 228.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-methylsulfanyl-2-nitroethenyl)aniline is sourced from PubChem (CID 1473125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).