4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole

C8H13N3O2S — CID 2951410

IUPAC4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole
SMILESCCCCSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O2S/c1-3-4-5-14-8-7(11(12)13)9-6(2)10-8/h3-5H2,1-2H3,(H,9,10)
InChIKeyRZQXMCXSCVTTJG-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.52
Rot. Bonds5

About 4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole

4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole (PubChem CID 2951410) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole
PubChem CID2951410
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole
SMILESCCCCSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O2S/c1-3-4-5-14-8-7(11(12)13)9-6(2)10-8/h3-5H2,1-2H3,(H,9,10)
InChIKeyRZQXMCXSCVTTJG-UHFFFAOYSA-N
XLogP2.52
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butylsulfanyl-2-methyl-5-nitro-1H-imidazole?
The IUPAC name of 4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole (CID 2951410) is 4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole.
What is the SMILES notation for 4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole?
The canonical SMILES for 4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole is CCCCSc1nc(C)[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole?
The InChIKey is RZQXMCXSCVTTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-3-4-5-14-8-7(11(12)13)9-6(2)10-8/h3-5H2,1-2H3,(H,9,10).
What are the key properties of 4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole?
4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole has a molecular weight of 215.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-methyl-5-nitro-1H-imidazole is sourced from PubChem (CID 2951410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).