5-fluoro-3-methyl-6-nitro-1-benzothiophene

C9H6FNO2S — CID 130866447

IUPAC5-fluoro-3-methyl-6-nitro-1-benzothiophene
SMILESCc1csc2cc([N+](=O)[O-])c(F)cc12
InChIInChI=1S/C9H6FNO2S/c1-5-4-14-9-3-8(11(12)13)7(10)2-6(5)9/h2-4H,1H3
InChIKeyCQDRHVJNGDKMSE-UHFFFAOYSA-N
MW211.22 g/mol
LogP3.26
Rot. Bonds1

About 5-fluoro-3-methyl-6-nitro-1-benzothiophene

5-fluoro-3-methyl-6-nitro-1-benzothiophene (PubChem CID 130866447) has the molecular formula C9H6FNO2S and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-fluoro-3-methyl-6-nitro-1-benzothiophene.

Molecular Properties

Compound Name5-fluoro-3-methyl-6-nitro-1-benzothiophene
PubChem CID130866447
Molecular FormulaC9H6FNO2S
Molecular Weight211.22 g/mol
Exact Mass211.01
IUPAC Name5-fluoro-3-methyl-6-nitro-1-benzothiophene
SMILESCc1csc2cc([N+](=O)[O-])c(F)cc12
InChIInChI=1S/C9H6FNO2S/c1-5-4-14-9-3-8(11(12)13)7(10)2-6(5)9/h2-4H,1H3
InChIKeyCQDRHVJNGDKMSE-UHFFFAOYSA-N
XLogP3.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 53.26
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 5-fluoro-3-methyl-6-nitro-1-benzothiophene?
The IUPAC name of 5-fluoro-3-methyl-6-nitro-1-benzothiophene (CID 130866447) is 5-fluoro-3-methyl-6-nitro-1-benzothiophene.
What is the SMILES notation for 5-fluoro-3-methyl-6-nitro-1-benzothiophene?
The canonical SMILES for 5-fluoro-3-methyl-6-nitro-1-benzothiophene is Cc1csc2cc([N+](=O)[O-])c(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-6-nitro-1-benzothiophene?
The InChIKey is CQDRHVJNGDKMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S/c1-5-4-14-9-3-8(11(12)13)7(10)2-6(5)9/h2-4H,1H3.
What are the key properties of 5-fluoro-3-methyl-6-nitro-1-benzothiophene?
5-fluoro-3-methyl-6-nitro-1-benzothiophene has a molecular weight of 211.22 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-6-nitro-1-benzothiophene is sourced from PubChem (CID 130866447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).