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

C6H9N3O3S — CID 3782880

IUPAC2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol
SMILESCc1nc(SCCO)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H9N3O3S/c1-4-7-5(9(11)12)6(8-4)13-3-2-10/h10H,2-3H2,1H3,(H,7,8)
InChIKeyRGEJMIIHSCQDDX-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.71
Rot. Bonds4

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

2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol (PubChem CID 3782880) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol
PubChem CID3782880
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol
SMILESCc1nc(SCCO)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H9N3O3S/c1-4-7-5(9(11)12)6(8-4)13-3-2-10/h10H,2-3H2,1H3,(H,7,8)
InChIKeyRGEJMIIHSCQDDX-UHFFFAOYSA-N
XLogP0.71
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
1-Methoxy-3-((2-methyl-4-nitro-1H-imidazol-5-yl)thio)-2-propanol
CID 542184
3-(2-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-propane-1,2-diol
CID 3100200
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
1-Chloro-3-(2-methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-propan-2-ol
CID 3100202
Propanenitrile, 3-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-
CID 3030903
[(2-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acetic acid
CID 535606
2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole
CID 13282250
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
CID 7013322

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol?
The IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol (CID 3782880) is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol?
The canonical SMILES for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol is Cc1nc(SCCO)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol?
The InChIKey is RGEJMIIHSCQDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c1-4-7-5(9(11)12)6(8-4)13-3-2-10/h10H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol?
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol has a molecular weight of 203.22 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol is sourced from PubChem (CID 3782880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).