S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate

C8H9N3O3S — CID 169456995

IUPACS-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H9N3O3S/c1-6(12)15-4-2-3-7-9-5-8(10-7)11(13)14/h2-3,5H,4H2,1H3,(H,9,10)
InChIKeyMFZXAKOAJDERBF-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.61
Rot. Bonds4

About S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate

S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate (PubChem CID 169456995) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate
PubChem CID169456995
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC NameS-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H9N3O3S/c1-6(12)15-4-2-3-7-9-5-8(10-7)11(13)14/h2-3,5H,4H2,1H3,(H,9,10)
InChIKeyMFZXAKOAJDERBF-UHFFFAOYSA-N
XLogP1.61
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.61
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-nitro-1H-imidazole-2-carbaldehyde
CID 15261300
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566
S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169456990
ethanol;2-methyl-5-nitro-1H-imidazole
CID 22023722
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate
CID 169456596
S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457896
S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457805
S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456828
methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate
CID 169457903
S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate
CID 169457386

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate (CID 169456995) is S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ncc([N+](=O)[O-])[nH]1.
What is the InChIKey of S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is MFZXAKOAJDERBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-6(12)15-4-2-3-7-9-5-8(10-7)11(13)14/h2-3,5H,4H2,1H3,(H,9,10).
What are the key properties of S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate?
S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 227.25 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-nitro-1H-imidazol-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).