4-methylsulfanyl-5-nitro-1H-imidazole

C4H5N3O2S — CID 517983

IUPAC4-methylsulfanyl-5-nitro-1H-imidazole
SMILESCSc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2S/c1-10-4-3(7(8)9)5-2-6-4/h2H,1H3,(H,5,6)
InChIKeyLIRFYGRDQORNCR-UHFFFAOYSA-N
MW159.17 g/mol
LogP1.04
Rot. Bonds2

About 4-methylsulfanyl-5-nitro-1H-imidazole

4-methylsulfanyl-5-nitro-1H-imidazole (PubChem CID 517983) has the molecular formula C4H5N3O2S and a molecular weight of 159.17 g/mol. Its IUPAC name is 4-methylsulfanyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name4-methylsulfanyl-5-nitro-1H-imidazole
PubChem CID517983
Molecular FormulaC4H5N3O2S
Molecular Weight159.17 g/mol
Exact Mass159.01
IUPAC Name4-methylsulfanyl-5-nitro-1H-imidazole
SMILESCSc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2S/c1-10-4-3(7(8)9)5-2-6-4/h2H,1H3,(H,5,6)
InChIKeyLIRFYGRDQORNCR-UHFFFAOYSA-N
XLogP1.04
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 51.04
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-methylsulfanyl-5-nitro-1H-imidazole?
The IUPAC name of 4-methylsulfanyl-5-nitro-1H-imidazole (CID 517983) is 4-methylsulfanyl-5-nitro-1H-imidazole.
What is the SMILES notation for 4-methylsulfanyl-5-nitro-1H-imidazole?
The canonical SMILES for 4-methylsulfanyl-5-nitro-1H-imidazole is CSc1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-5-nitro-1H-imidazole?
The InChIKey is LIRFYGRDQORNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S/c1-10-4-3(7(8)9)5-2-6-4/h2H,1H3,(H,5,6).
What are the key properties of 4-methylsulfanyl-5-nitro-1H-imidazole?
4-methylsulfanyl-5-nitro-1H-imidazole has a molecular weight of 159.17 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-nitro-1H-imidazole is sourced from PubChem (CID 517983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).