1-fluoro-2-methylsulfanyl-3-nitrobenzene

C7H6FNO2S — CID 70550585

IUPAC1-fluoro-2-methylsulfanyl-3-nitrobenzene
SMILESCSc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H6FNO2S/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3
InChIKeyUQBIZYNPYQZLRI-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.46
Rot. Bonds2

About 1-fluoro-2-methylsulfanyl-3-nitrobenzene

1-fluoro-2-methylsulfanyl-3-nitrobenzene (PubChem CID 70550585) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 1-fluoro-2-methylsulfanyl-3-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-2-methylsulfanyl-3-nitrobenzene
PubChem CID70550585
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name1-fluoro-2-methylsulfanyl-3-nitrobenzene
SMILESCSc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H6FNO2S/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3
InChIKeyUQBIZYNPYQZLRI-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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Related Compounds

CID 24319
CID 24319
CID 363892
CID 363892
CID 96109
CID 96109
CID 348620
CID 348620
CID 75656
CID 75656
CID 21002
CID 21002
CID 313137
CID 313137
CID 822986
CID 822986
CID 95251
CID 95251
CID 4210036
CID 4210036
CID 200486
CID 200486
CID 200815
CID 200815

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methylsulfanyl-3-nitrobenzene?
The IUPAC name of 1-fluoro-2-methylsulfanyl-3-nitrobenzene (CID 70550585) is 1-fluoro-2-methylsulfanyl-3-nitrobenzene.
What is the SMILES notation for 1-fluoro-2-methylsulfanyl-3-nitrobenzene?
The canonical SMILES for 1-fluoro-2-methylsulfanyl-3-nitrobenzene is CSc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 1-fluoro-2-methylsulfanyl-3-nitrobenzene?
The InChIKey is UQBIZYNPYQZLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3.
What are the key properties of 1-fluoro-2-methylsulfanyl-3-nitrobenzene?
1-fluoro-2-methylsulfanyl-3-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-2-methylsulfanyl-3-nitrobenzene is sourced from PubChem (CID 70550585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).