2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole

C10H8ClN3O2S — CID 885050

IUPAC2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole
SMILESCn1ccnc1Sc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H8ClN3O2S/c1-13-5-4-12-10(13)17-9-3-2-7(14(15)16)6-8(9)11/h2-6H,1H3
InChIKeyLPJDVAQMVBVEKB-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.13
Rot. Bonds3

About 2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole

2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole (PubChem CID 885050) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole
PubChem CID885050
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole
SMILESCn1ccnc1Sc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H8ClN3O2S/c1-13-5-4-12-10(13)17-9-3-2-7(14(15)16)6-8(9)11/h2-6H,1H3
InChIKeyLPJDVAQMVBVEKB-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-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole (CID 885050) is 2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole is Cn1ccnc1Sc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole?
The InChIKey is LPJDVAQMVBVEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c1-13-5-4-12-10(13)17-9-3-2-7(14(15)16)6-8(9)11/h2-6H,1H3.
What are the key properties of 2-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole?
2-(2-chloro-4-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-(2-chloro-4-nitrophenyl)sulfanyl-1-methylimidazole is sourced from PubChem (CID 885050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).