1-Methyl-2-(2-nitrophenyl)sulfanylimidazole

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Basic information

CAS: 133303-52-3
Standard SMILES: Cn1ccnc1Sc1ccccc1[N+](=O)[O-]
InChIKey: CGRSQJHPAIOJOD-UHFFFAOYSA-N
Molecular formula: C10H9N3O2S
Average molar mass: 235.26 g/mol
Monoisotopic mass: 235.04154771

Names & identifiers

Preferred name: 1-Methyl-2-(2-nitrophenyl)sulfanylimidazole
IUPAC: 1-methyl-2-(2-nitrophenyl)sulfanylimidazole

Names & synonyms

1-methyl-2-(2-nitrophenyl)sulfanylimidazoleMLS001018690CHEMBL1326016SCHEMBL10395379CGRSQJHPAIOJOD-UHFFFAOYSA-NDTXSID901325153HMS2689C14AKOS034155864133303-52-3SMR0003631451-Methyl-2-[(2-nitrophenyl)thio]-1H-imidazole1-methyl-2-[(2-nitrophenyl)sulfanyl]-1H-imidazole

Show more names

Z31241540

Database identifiers

CAS: 133303-52-3
PubChem CID: 3377097
DTXSID: DTXSID901325153
ChEMBL: CHEMBL1326016

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 88.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 259

Experimental & physicochemical properties

Solubility24.1 [ug/mL] (The mean of the results at pH 7.4)

Related reactions

2 records

New reaction record

HRID 1074191As productuspto-grants-1990_11

HRID 2333261As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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