2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole

C10H8ClN3O2S — CID 598953

IUPAC2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole
SMILESCn1ccnc1Sc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClN3O2S/c1-13-5-4-12-10(13)17-9-6-7(11)2-3-8(9)14(15)16/h2-6H,1H3
InChIKeyXLZJONCLTJJAOJ-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.13
Rot. Bonds3

About 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole

2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole (PubChem CID 598953) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole
PubChem CID598953
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole
SMILESCn1ccnc1Sc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClN3O2S/c1-13-5-4-12-10(13)17-9-6-7(11)2-3-8(9)14(15)16/h2-6H,1H3
InChIKeyXLZJONCLTJJAOJ-UHFFFAOYSA-N
XLogP3.13
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole?
The IUPAC name of 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole (CID 598953) is 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole.
What is the SMILES notation for 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole?
The canonical SMILES for 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole is Cn1ccnc1Sc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole?
The InChIKey is XLZJONCLTJJAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c1-13-5-4-12-10(13)17-9-6-7(11)2-3-8(9)14(15)16/h2-6H,1H3.
What are the key properties of 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole?
2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole has a molecular weight of 269.71 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenyl)sulfanyl-1-methylimidazole is sourced from PubChem (CID 598953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).