4-fluoro-6-methyl-7-nitro-1-benzothiophene

C9H6FNO2S — CID 131029545

IUPAC4-fluoro-6-methyl-7-nitro-1-benzothiophene
SMILESCc1cc(F)c2ccsc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6FNO2S/c1-5-4-7(10)6-2-3-14-9(6)8(5)11(12)13/h2-4H,1H3
InChIKeyIQSDBHRGKFYSIM-UHFFFAOYSA-N
MW211.22 g/mol
LogP3.26
Rot. Bonds1

About 4-fluoro-6-methyl-7-nitro-1-benzothiophene

4-fluoro-6-methyl-7-nitro-1-benzothiophene (PubChem CID 131029545) has the molecular formula C9H6FNO2S and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-fluoro-6-methyl-7-nitro-1-benzothiophene.

Molecular Properties

Compound Name4-fluoro-6-methyl-7-nitro-1-benzothiophene
PubChem CID131029545
Molecular FormulaC9H6FNO2S
Molecular Weight211.22 g/mol
Exact Mass211.01
IUPAC Name4-fluoro-6-methyl-7-nitro-1-benzothiophene
SMILESCc1cc(F)c2ccsc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6FNO2S/c1-5-4-7(10)6-2-3-14-9(6)8(5)11(12)13/h2-4H,1H3
InChIKeyIQSDBHRGKFYSIM-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'}

Analyze 4-fluoro-6-methyl-7-nitro-1-benzothiophene with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-7-methyl-4-nitro-1-benzothiophene
CID 131091408
4-methyl-6-nitro-1-benzothiophen-7-ol
CID 130866337
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
3-fluoro-7-nitro-1-benzothiophene-6-thiol
CID 131196060
7-fluoro-4-methyl-1-benzothiophene
CID 66644704
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
6-chloro-4-fluoro-7-methoxy-1-benzothiophene
CID 130866206
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445
7-fluoro-4-methyl-1-benzothiophene-6-carbonitrile
CID 131054009
6-fluoro-7-iodo-5-nitro-1-benzothiophene
CID 131219074
4,6-diiodo-5-nitro-1-benzothiophene
CID 130805557

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methyl-7-nitro-1-benzothiophene?
The IUPAC name of 4-fluoro-6-methyl-7-nitro-1-benzothiophene (CID 131029545) is 4-fluoro-6-methyl-7-nitro-1-benzothiophene.
What is the SMILES notation for 4-fluoro-6-methyl-7-nitro-1-benzothiophene?
The canonical SMILES for 4-fluoro-6-methyl-7-nitro-1-benzothiophene is Cc1cc(F)c2ccsc2c1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-6-methyl-7-nitro-1-benzothiophene?
The InChIKey is IQSDBHRGKFYSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S/c1-5-4-7(10)6-2-3-14-9(6)8(5)11(12)13/h2-4H,1H3.
What are the key properties of 4-fluoro-6-methyl-7-nitro-1-benzothiophene?
4-fluoro-6-methyl-7-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 4-fluoro-6-methyl-7-nitro-1-benzothiophene is sourced from PubChem (CID 131029545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).