2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile

C13H11N3S — CID 912276

IUPAC2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
SMILESCCSc1nc(-c2cccnc2)ccc1C#N
InChIInChI=1S/C13H11N3S/c1-2-17-13-10(8-14)5-6-12(16-13)11-4-3-7-15-9-11/h3-7,9H,2H2,1H3
InChIKeyMSKVKMKKCBYFHJ-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.13
Rot. Bonds3

About 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile

2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile (PubChem CID 912276) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
PubChem CID912276
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
SMILESCCSc1nc(-c2cccnc2)ccc1C#N
InChIInChI=1S/C13H11N3S/c1-2-17-13-10(8-14)5-6-12(16-13)11-4-3-7-15-9-11/h3-7,9H,2H2,1H3
InChIKeyMSKVKMKKCBYFHJ-UHFFFAOYSA-N
XLogP3.13
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile (CID 912276) is 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile is CCSc1nc(-c2cccnc2)ccc1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile?
The InChIKey is MSKVKMKKCBYFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-2-17-13-10(8-14)5-6-12(16-13)11-4-3-7-15-9-11/h3-7,9H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile?
2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile has a molecular weight of 241.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile is sourced from PubChem (CID 912276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).