1-fluoro-3-methylsulfanyl-5-nitrobenzene

C7H6FNO2S — CID 80748691

IUPAC1-fluoro-3-methylsulfanyl-5-nitrobenzene
SMILESCSc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6FNO2S/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3
InChIKeyCIFIPPUXCFBHKM-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.46
Rot. Bonds2

About 1-fluoro-3-methylsulfanyl-5-nitrobenzene

1-fluoro-3-methylsulfanyl-5-nitrobenzene (PubChem CID 80748691) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 1-fluoro-3-methylsulfanyl-5-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-methylsulfanyl-5-nitrobenzene
PubChem CID80748691
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name1-fluoro-3-methylsulfanyl-5-nitrobenzene
SMILESCSc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6FNO2S/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3
InChIKeyCIFIPPUXCFBHKM-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methylsulfanyl-5-nitrobenzene?
The IUPAC name of 1-fluoro-3-methylsulfanyl-5-nitrobenzene (CID 80748691) is 1-fluoro-3-methylsulfanyl-5-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-methylsulfanyl-5-nitrobenzene?
The canonical SMILES for 1-fluoro-3-methylsulfanyl-5-nitrobenzene is CSc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-3-methylsulfanyl-5-nitrobenzene?
The InChIKey is CIFIPPUXCFBHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3.
What are the key properties of 1-fluoro-3-methylsulfanyl-5-nitrobenzene?
1-fluoro-3-methylsulfanyl-5-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 1-fluoro-3-methylsulfanyl-5-nitrobenzene is sourced from PubChem (CID 80748691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).