5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide

C8H13N3O4S — CID 21139649

IUPAC5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide
SMILESCCOC(=O)CSc1c([NH+]([O-])O)ncn1C
InChIInChI=1S/C8H13N3O4S/c1-3-15-6(12)4-16-8-7(11(13)14)9-5-10(8)2/h5,11,13H,3-4H2,1-2H3
InChIKeyKMAVLLLEMFMVHJ-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.52
Rot. Bonds5

About 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide

5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide (PubChem CID 21139649) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide.

Molecular Properties

Compound Name5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide
PubChem CID21139649
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide
SMILESCCOC(=O)CSc1c([NH+]([O-])O)ncn1C
InChIInChI=1S/C8H13N3O4S/c1-3-15-6(12)4-16-8-7(11(13)14)9-5-10(8)2/h5,11,13H,3-4H2,1-2H3
InChIKeyKMAVLLLEMFMVHJ-UHFFFAOYSA-N
XLogP-0.52
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
ethyl 2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 60658748
ethyl 2-(4-amino-3-methyl-1-propylpyrazol-5-yl)sulfanylacetate
CID 66029241
ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
ethyl 2-(1-methylimidazol-4-yl)acetate
CID 77134384
ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate
CID 63808561
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
CID 5047064
ethyl 2-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]acetate
CID 23760788
ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate
CID 63834938
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide?
The IUPAC name of 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide (CID 21139649) is 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide.
What is the SMILES notation for 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide?
The canonical SMILES for 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide is CCOC(=O)CSc1c([NH+]([O-])O)ncn1C.
What is the InChIKey of 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide?
The InChIKey is KMAVLLLEMFMVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-3-15-6(12)4-16-8-7(11(13)14)9-5-10(8)2/h5,11,13H,3-4H2,1-2H3.
What are the key properties of 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide?
5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide has a molecular weight of 247.28 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide is sourced from PubChem (CID 21139649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).