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

C10H6FNS2 — CID 130792312

IUPAC6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1csc2c(C#N)c(F)ccc12
InChIInChI=1S/C10H6FNS2/c1-13-9-5-14-10-6(9)2-3-8(11)7(10)4-12/h2-3,5H,1H3
InChIKeyQRFGXWUSWPZGAS-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.63
Rot. Bonds1

About 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile

6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile (PubChem CID 130792312) has the molecular formula C10H6FNS2 and a molecular weight of 223.30 g/mol. Its IUPAC name is 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
PubChem CID130792312
Molecular FormulaC10H6FNS2
Molecular Weight223.30 g/mol
Exact Mass222.99
IUPAC Name6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1csc2c(C#N)c(F)ccc12
InChIInChI=1S/C10H6FNS2/c1-13-9-5-14-10-6(9)2-3-8(11)7(10)4-12/h2-3,5H,1H3
InChIKeyQRFGXWUSWPZGAS-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 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile (CID 130792312) is 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile is CSc1csc2c(C#N)c(F)ccc12.
What is the InChIKey of 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The InChIKey is QRFGXWUSWPZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNS2/c1-13-9-5-14-10-6(9)2-3-8(11)7(10)4-12/h2-3,5H,1H3.
What are the key properties of 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile?
6-fluoro-3-methylsulfanyl-1-benzothiophene-7-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 6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130792312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).