2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile

C19H16N2S — CID 173105871

IUPAC2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCSC1=C(c2ccccn2)CCC=C1c1ccccc1C#N
InChIInChI=1S/C19H16N2S/c1-22-19-16(15-8-3-2-7-14(15)13-20)9-6-10-17(19)18-11-4-5-12-21-18/h2-5,7-9,11-12H,6,10H2,1H3
InChIKeyCROSHCMXKNWDOS-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.90
Rot. Bonds3

About 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile

2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile (PubChem CID 173105871) has the molecular formula C19H16N2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile
PubChem CID173105871
Molecular FormulaC19H16N2S
Molecular Weight304.42 g/mol
Exact Mass304.10
IUPAC Name2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCSC1=C(c2ccccn2)CCC=C1c1ccccc1C#N
InChIInChI=1S/C19H16N2S/c1-22-19-16(15-8-3-2-7-14(15)13-20)9-6-10-17(19)18-11-4-5-12-21-18/h2-5,7-9,11-12H,6,10H2,1H3
InChIKeyCROSHCMXKNWDOS-UHFFFAOYSA-N
XLogP4.90
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile?
The IUPAC name of 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile (CID 173105871) is 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile.
What is the SMILES notation for 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile?
The canonical SMILES for 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile is CSC1=C(c2ccccn2)CCC=C1c1ccccc1C#N.
What is the InChIKey of 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile?
The InChIKey is CROSHCMXKNWDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2S/c1-22-19-16(15-8-3-2-7-14(15)13-20)9-6-10-17(19)18-11-4-5-12-21-18/h2-5,7-9,11-12H,6,10H2,1H3.
What are the key properties of 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile?
2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile has a molecular weight of 304.42 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanyl-5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)benzonitrile is sourced from PubChem (CID 173105871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).