4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile

C12H8FN3S — CID 63380800

IUPAC4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CSc2cnccn2)c1
InChIInChI=1S/C12H8FN3S/c13-11-2-1-9(6-14)5-10(11)8-17-12-7-15-3-4-16-12/h1-5,7H,8H2
InChIKeyZPCVXRVAQZTSNK-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.78
Rot. Bonds3

About 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile

4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile (PubChem CID 63380800) has the molecular formula C12H8FN3S and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile
PubChem CID63380800
Molecular FormulaC12H8FN3S
Molecular Weight245.28 g/mol
Exact Mass245.04
IUPAC Name4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CSc2cnccn2)c1
InChIInChI=1S/C12H8FN3S/c13-11-2-1-9(6-14)5-10(11)8-17-12-7-15-3-4-16-12/h1-5,7H,8H2
InChIKeyZPCVXRVAQZTSNK-UHFFFAOYSA-N
XLogP2.78
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile (CID 63380800) is 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccc(F)c(CSc2cnccn2)c1.
What is the InChIKey of 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is ZPCVXRVAQZTSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3S/c13-11-2-1-9(6-14)5-10(11)8-17-12-7-15-3-4-16-12/h1-5,7H,8H2.
What are the key properties of 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile?
4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 245.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(pyrazin-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 63380800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).