2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole

C10H8FN3O2S — CID 80748120

IUPAC2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole
SMILESCn1ccnc1Sc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H8FN3O2S/c1-13-3-2-12-10(13)17-9-5-7(11)4-8(6-9)14(15)16/h2-6H,1H3
InChIKeyCEPGKBIJHZPBLP-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.62
Rot. Bonds3

About 2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole

2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole (PubChem CID 80748120) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole.

Molecular Properties

Compound Name2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole
PubChem CID80748120
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole
SMILESCn1ccnc1Sc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H8FN3O2S/c1-13-3-2-12-10(13)17-9-5-7(11)4-8(6-9)14(15)16/h2-6H,1H3
InChIKeyCEPGKBIJHZPBLP-UHFFFAOYSA-N
XLogP2.62
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.62
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-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole?
The IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole (CID 80748120) is 2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole.
What is the SMILES notation for 2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole?
The canonical SMILES for 2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole is Cn1ccnc1Sc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole?
The InChIKey is CEPGKBIJHZPBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c1-13-3-2-12-10(13)17-9-5-7(11)4-8(6-9)14(15)16/h2-6H,1H3.
What are the key properties of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole?
2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole has a molecular weight of 253.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylimidazole is sourced from PubChem (CID 80748120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).