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

C6H6N3O4S- — CID 7013322

IUPAC2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
SMILESCc1nc(SCC(=O)[O-])c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H7N3O4S/c1-3-7-5(9(12)13)6(8-3)14-2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)/p-1
InChIKeyODNCFZQUNCXZEA-UHFFFAOYSA-M
MW216.20 g/mol
LogP-0.53
Rot. Bonds4

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

2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate (PubChem CID 7013322) has the molecular formula C6H6N3O4S- and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
PubChem CID7013322
Molecular FormulaC6H6N3O4S-
Molecular Weight216.20 g/mol
Exact Mass216.01
IUPAC Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
SMILESCc1nc(SCC(=O)[O-])c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H7N3O4S/c1-3-7-5(9(12)13)6(8-3)14-2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)/p-1
InChIKeyODNCFZQUNCXZEA-UHFFFAOYSA-M
XLogP-0.53
TPSA111.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-0.53
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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Related Compounds

Acetamide, 2-[(2-methyl-4-nitro-1H-imidazol-5-yl)thio]-
CID 535975
2-(2-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-ethanol
CID 3782880
ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
CID 535703
Acetonitrile, ((2-methyl-5-nitro-1H-imidazol-4-yl)thio)-
CID 3066575
2-methyl-5-[(3-methylbutyl)thio]-4-nitro-1H-imidazole
CID 976931
5-(butylthio)-2-methyl-4-nitro-1H-imidazole
CID 2951410
Propanenitrile, 3-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-
CID 3030903
Acetamide, 2-((2-methyl-4-nitro-1H-imidazol-5-yl)sulfonyl)-
CID 135463963
[(2-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acetic acid
CID 535606
(5-Nitro-1h-imidazol-4-ylsulfanyl)-acetic acid methyl ester
CID 14631979
2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole
CID 13282250
2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole
CID 136935010

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
The IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate (CID 7013322) is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate is Cc1nc(SCC(=O)[O-])c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
The InChIKey is ODNCFZQUNCXZEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7N3O4S/c1-3-7-5(9(12)13)6(8-3)14-2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)/p-1.
What are the key properties of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate has a molecular weight of 216.20 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate is sourced from PubChem (CID 7013322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).