5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile

C11H6ClN3S — CID 115489993

IUPAC5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Sc2ncccc2Cl)cn1
InChIInChI=1S/C11H6ClN3S/c12-10-2-1-5-14-11(10)16-9-4-3-8(6-13)15-7-9/h1-5,7H
InChIKeyICXIBKLBZNKQPX-UHFFFAOYSA-N
MW247.71 g/mol
LogP3.15
Rot. Bonds2

About 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile

5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile (PubChem CID 115489993) has the molecular formula C11H6ClN3S and a molecular weight of 247.71 g/mol. Its IUPAC name is 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile
PubChem CID115489993
Molecular FormulaC11H6ClN3S
Molecular Weight247.71 g/mol
Exact Mass247.00
IUPAC Name5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Sc2ncccc2Cl)cn1
InChIInChI=1S/C11H6ClN3S/c12-10-2-1-5-14-11(10)16-9-4-3-8(6-13)15-7-9/h1-5,7H
InChIKeyICXIBKLBZNKQPX-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 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile (CID 115489993) is 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile is N#Cc1ccc(Sc2ncccc2Cl)cn1.
What is the InChIKey of 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile?
The InChIKey is ICXIBKLBZNKQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3S/c12-10-2-1-5-14-11(10)16-9-4-3-8(6-13)15-7-9/h1-5,7H.
What are the key properties of 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile?
5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-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 5-[(3-chloro-2-pyridinyl)sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 115489993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).