2-fluoro-1-methylsulfanyl-4-nitrobenzene

C7H6FNO2S — CID 22592505

IUPAC2-fluoro-1-methylsulfanyl-4-nitrobenzene
SMILESCSc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C7H6FNO2S/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKeyIMUMBNWZBYRJRU-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.46
Rot. Bonds2

About 2-fluoro-1-methylsulfanyl-4-nitrobenzene

2-fluoro-1-methylsulfanyl-4-nitrobenzene (PubChem CID 22592505) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-fluoro-1-methylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-1-methylsulfanyl-4-nitrobenzene
PubChem CID22592505
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name2-fluoro-1-methylsulfanyl-4-nitrobenzene
SMILESCSc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C7H6FNO2S/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKeyIMUMBNWZBYRJRU-UHFFFAOYSA-N
XLogP2.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-1-methylsulfanyl-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methylsulfanyl-4-nitrobenzene?
The IUPAC name of 2-fluoro-1-methylsulfanyl-4-nitrobenzene (CID 22592505) is 2-fluoro-1-methylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-fluoro-1-methylsulfanyl-4-nitrobenzene?
The canonical SMILES for 2-fluoro-1-methylsulfanyl-4-nitrobenzene is CSc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-1-methylsulfanyl-4-nitrobenzene?
The InChIKey is IMUMBNWZBYRJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3.
What are the key properties of 2-fluoro-1-methylsulfanyl-4-nitrobenzene?
2-fluoro-1-methylsulfanyl-4-nitrobenzene has a molecular weight of 187.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 22592505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).