ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate

C8H11N3O4S — CID 535703

IUPACethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4S/c1-3-15-6(12)4-16-8-7(11(13)14)9-5(2)10-8/h3-4H2,1-2H3,(H,9,10)
InChIKeyJAKRSOSIUMRBPL-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.28
Rot. Bonds5

About ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate

ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate (PubChem CID 535703) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
PubChem CID535703
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Nameethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4S/c1-3-15-6(12)4-16-8-7(11(13)14)9-5(2)10-8/h3-4H2,1-2H3,(H,9,10)
InChIKeyJAKRSOSIUMRBPL-UHFFFAOYSA-N
XLogP1.28
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate (CID 535703) is ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)[nH]c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
The InChIKey is JAKRSOSIUMRBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-3-15-6(12)4-16-8-7(11(13)14)9-5(2)10-8/h3-4H2,1-2H3,(H,9,10).
What are the key properties of ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate has a molecular weight of 245.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate is sourced from PubChem (CID 535703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).