2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone

C12H11N3O3S — CID 745439

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCn1ccnc1SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O3S/c1-14-7-6-13-12(14)19-8-11(16)9-2-4-10(5-3-9)15(17)18/h2-7H,8H2,1H3
InChIKeyBSFNPKZIDMCGOY-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.30
Rot. Bonds5

About 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone

2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 745439) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID745439
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCn1ccnc1SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O3S/c1-14-7-6-13-12(14)19-8-11(16)9-2-4-10(5-3-9)15(17)18/h2-7H,8H2,1H3
InChIKeyBSFNPKZIDMCGOY-UHFFFAOYSA-N
XLogP2.30
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
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

2-Imidazol-1-yl-1-(4-nitrophenyl)ethanone
CID 53600
4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrobenzaldehyde
CID 684607
2-(methylthio)-1-(2-nitrobenzoyl)-1H-imidazole
CID 696705
4-(1-Methylimidazol-2-yl)sulfanyl-3-nitrobenzamide
CID 4780881
N-(4-acetylphenyl)-2-{[1-(2-phenylethyl)-1H-imidazol-2-yl]sulfanyl}acetamide
CID 575169
1-methyl-2-[(4-nitrobenzyl)thio]-1H-imidazole
CID 712605
2-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 977824
1-[2-(4-Nitro-phenyl)-2-oxo-ethyl]-3-phenyl-3H-imidazol-1-ium
CID 23724336
(E)-1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 137655819
Cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone
CID 155527638
N-(4-acetylphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 677703
1-Methyl-2-[(3-nitrophenyl)methylthio]imidazole
CID 4218969

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone (CID 745439) is 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone is Cn1ccnc1SCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is BSFNPKZIDMCGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-14-7-6-13-12(14)19-8-11(16)9-2-4-10(5-3-9)15(17)18/h2-7H,8H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 277.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 745439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).