1-(2-ethylsulfinylpropyl)-5-nitroimidazole

C8H13N3O3S — CID 154146671

IUPAC1-(2-ethylsulfinylpropyl)-5-nitroimidazole
SMILESCCS(=O)C(C)Cn1cncc1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O3S/c1-3-15(14)7(2)5-10-6-9-4-8(10)11(12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyNSYFWDKYEBZWGO-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.95
Rot. Bonds5

About 1-(2-ethylsulfinylpropyl)-5-nitroimidazole

1-(2-ethylsulfinylpropyl)-5-nitroimidazole (PubChem CID 154146671) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 1-(2-ethylsulfinylpropyl)-5-nitroimidazole.

Molecular Properties

Compound Name1-(2-ethylsulfinylpropyl)-5-nitroimidazole
PubChem CID154146671
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name1-(2-ethylsulfinylpropyl)-5-nitroimidazole
SMILESCCS(=O)C(C)Cn1cncc1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O3S/c1-3-15(14)7(2)5-10-6-9-4-8(10)11(12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyNSYFWDKYEBZWGO-UHFFFAOYSA-N
XLogP0.95
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
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

4-(5-nitroimidazol-1-yl)butan-2-one
CID 163575690
ethane;1-methyl-5-nitroimidazole
CID 91075194
2-(5-nitroimidazol-1-yl)ethyl pentanoate
CID 154144049
5-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole
CID 10466355
5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one
CID 159535891
2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol
CID 90071738
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid
CID 67450147
3-methyl-2-[3-(2-methylsulfinylpropyl)imidazol-4-yl]butan-1-amine
CID 107444361
2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate
CID 25032783
1-ethyl-5-methylimidazole;2,4,6-trinitrophenol
CID 71397506
[3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine
CID 114707566
but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
CID 67451086

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfinylpropyl)-5-nitroimidazole?
The IUPAC name of 1-(2-ethylsulfinylpropyl)-5-nitroimidazole (CID 154146671) is 1-(2-ethylsulfinylpropyl)-5-nitroimidazole.
What is the SMILES notation for 1-(2-ethylsulfinylpropyl)-5-nitroimidazole?
The canonical SMILES for 1-(2-ethylsulfinylpropyl)-5-nitroimidazole is CCS(=O)C(C)Cn1cncc1[N+](=O)[O-].
What is the InChIKey of 1-(2-ethylsulfinylpropyl)-5-nitroimidazole?
The InChIKey is NSYFWDKYEBZWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-3-15(14)7(2)5-10-6-9-4-8(10)11(12)13/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 1-(2-ethylsulfinylpropyl)-5-nitroimidazole?
1-(2-ethylsulfinylpropyl)-5-nitroimidazole has a molecular weight of 231.28 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfinylpropyl)-5-nitroimidazole is sourced from PubChem (CID 154146671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).