3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile

C11H6ClN3S — CID 2821439

IUPAC3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C11H6ClN3S/c12-8-1-3-9(4-2-8)16-11-10(7-13)14-5-6-15-11/h1-6H
InChIKeyUQBRLOPXSHPRLS-UHFFFAOYSA-N
MW247.71 g/mol
LogP3.15
Rot. Bonds2

About 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile

3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile (PubChem CID 2821439) has the molecular formula C11H6ClN3S and a molecular weight of 247.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile
PubChem CID2821439
Molecular FormulaC11H6ClN3S
Molecular Weight247.71 g/mol
Exact Mass247.00
IUPAC Name3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C11H6ClN3S/c12-8-1-3-9(4-2-8)16-11-10(7-13)14-5-6-15-11/h1-6H
InChIKeyUQBRLOPXSHPRLS-UHFFFAOYSA-N
XLogP3.15
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile (CID 2821439) is 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile is N#Cc1nccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile?
The InChIKey is UQBRLOPXSHPRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3S/c12-8-1-3-9(4-2-8)16-11-10(7-13)14-5-6-15-11/h1-6H.
What are the key properties of 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile?
3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile has a molecular weight of 247.71 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 2821439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).