2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole

C9H15N3O2S — CID 976931

IUPAC2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole
SMILESCc1nc(SCCC(C)C)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H15N3O2S/c1-6(2)4-5-15-9-8(12(13)14)10-7(3)11-9/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyFXBMLNCZYSCYDF-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.76
Rot. Bonds5

About 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole

2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole (PubChem CID 976931) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole.

Molecular Properties

Compound Name2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole
PubChem CID976931
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole
SMILESCc1nc(SCCC(C)C)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H15N3O2S/c1-6(2)4-5-15-9-8(12(13)14)10-7(3)11-9/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyFXBMLNCZYSCYDF-UHFFFAOYSA-N
XLogP2.76
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.76
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 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole?
The IUPAC name of 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole (CID 976931) is 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole.
What is the SMILES notation for 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole?
The canonical SMILES for 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole is Cc1nc(SCCC(C)C)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole?
The InChIKey is FXBMLNCZYSCYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(2)4-5-15-9-8(12(13)14)10-7(3)11-9/h6H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole?
2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole has a molecular weight of 229.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylbutylsulfanyl)-5-nitro-1H-imidazole is sourced from PubChem (CID 976931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).