7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile

C9H4FNS2 — CID 130803763

IUPAC7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(F)c2sccc2c1S
InChIInChI=1S/C9H4FNS2/c10-7-3-5(4-11)8(12)6-1-2-13-9(6)7/h1-3,12H
InChIKeyWBSPVRQAFMAPMK-UHFFFAOYSA-N
MW209.27 g/mol
LogP3.20
Rot. Bonds

About 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile

7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile (PubChem CID 130803763) has the molecular formula C9H4FNS2 and a molecular weight of 209.27 g/mol. Its IUPAC name is 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile
PubChem CID130803763
Molecular FormulaC9H4FNS2
Molecular Weight209.27 g/mol
Exact Mass208.98
IUPAC Name7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(F)c2sccc2c1S
InChIInChI=1S/C9H4FNS2/c10-7-3-5(4-11)8(12)6-1-2-13-9(6)7/h1-3,12H
InChIKeyWBSPVRQAFMAPMK-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile 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

4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130970953
7-fluoro-4-methyl-1-benzothiophene-6-carbonitrile
CID 131054009
7-fluoro-6-methyl-1-benzothiophene-4-carbonitrile
CID 131215711
6,7-difluoro-1-benzothiophene-5-carbonitrile
CID 131219396
4,7-dichloro-1-benzothiophene-5-carbonitrile
CID 91882062
4,5-dichloro-7-fluoro-1-benzothiophene
CID 131053718
7-amino-6-bromo-1-benzothiophene-4-carbonitrile
CID 130803419
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile
CID 131030749
7-chloro-1-benzothiophene-4-carbonitrile
CID 130063068
7-methyl-1-benzothiophene-4-carbonitrile
CID 129152036
4-chloro-7-methylsulfanyl-1-benzothiophene-5-carbonitrile
CID 130926213

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile (CID 130803763) is 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile is N#Cc1cc(F)c2sccc2c1S.
What is the InChIKey of 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile?
The InChIKey is WBSPVRQAFMAPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FNS2/c10-7-3-5(4-11)8(12)6-1-2-13-9(6)7/h1-3,12H.
What are the key properties of 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile?
7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-sulfanyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130803763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).