2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid

C10H9FN2O5S — CID 113427829

IUPAC2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H9FN2O5S/c11-7-3-6(1-2-8(7)13(17)18)12-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyIKMUJGPHCBQCLZ-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.49
Rot. Bonds6

About 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 113427829) has the molecular formula C10H9FN2O5S and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID113427829
Molecular FormulaC10H9FN2O5S
Molecular Weight288.26 g/mol
Exact Mass288.02
IUPAC Name2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H9FN2O5S/c11-7-3-6(1-2-8(7)13(17)18)12-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyIKMUJGPHCBQCLZ-UHFFFAOYSA-N
XLogP1.49
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
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

2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570274
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9212200
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40715000
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide
CID 75446808
2-bromo-N-(3-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 114328999
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 26561688
N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride
CID 135378563
N-(3-fluoro-4-nitrophenyl)piperidine-1-carboxamide
CID 116657035
2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 114270039

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid (CID 113427829) is 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IKMUJGPHCBQCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O5S/c11-7-3-6(1-2-8(7)13(17)18)12-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16).
What are the key properties of 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 288.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113427829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).