7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile

C10H6FNS2 — CID 130884117

IUPAC7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
SMILESCSc1csc2c(F)ccc(C#N)c12
InChIInChI=1S/C10H6FNS2/c1-13-8-5-14-10-7(11)3-2-6(4-12)9(8)10/h2-3,5H,1H3
InChIKeyWVHLUEJJAXCAOJ-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.63
Rot. Bonds1

About 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile

7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile (PubChem CID 130884117) has the molecular formula C10H6FNS2 and a molecular weight of 223.30 g/mol. Its IUPAC name is 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
PubChem CID130884117
Molecular FormulaC10H6FNS2
Molecular Weight223.30 g/mol
Exact Mass222.99
IUPAC Name7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
SMILESCSc1csc2c(F)ccc(C#N)c12
InChIInChI=1S/C10H6FNS2/c1-13-8-5-14-10-7(11)3-2-6(4-12)9(8)10/h2-3,5H,1H3
InChIKeyWVHLUEJJAXCAOJ-UHFFFAOYSA-N
XLogP3.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile (CID 130884117) is 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile is CSc1csc2c(F)ccc(C#N)c12.
What is the InChIKey of 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The InChIKey is WVHLUEJJAXCAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNS2/c1-13-8-5-14-10-7(11)3-2-6(4-12)9(8)10/h2-3,5H,1H3.
What are the key properties of 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile?
7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile has a molecular weight of 223.30 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130884117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).