2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile

C13H10N2S2 — CID 113385911

IUPAC2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile
SMILESCSc1cccc(Sc2ccncc2)c1C#N
InChIInChI=1S/C13H10N2S2/c1-16-12-3-2-4-13(11(12)9-14)17-10-5-7-15-8-6-10/h2-8H,1H3
InChIKeyYGGPUZCLRXASFP-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.83
Rot. Bonds3

About 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile

2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile (PubChem CID 113385911) has the molecular formula C13H10N2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile
PubChem CID113385911
Molecular FormulaC13H10N2S2
Molecular Weight258.37 g/mol
Exact Mass258.03
IUPAC Name2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile
SMILESCSc1cccc(Sc2ccncc2)c1C#N
InChIInChI=1S/C13H10N2S2/c1-16-12-3-2-4-13(11(12)9-14)17-10-5-7-15-8-6-10/h2-8H,1H3
InChIKeyYGGPUZCLRXASFP-UHFFFAOYSA-N
XLogP3.83
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile?
The IUPAC name of 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile (CID 113385911) is 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile?
The canonical SMILES for 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile is CSc1cccc(Sc2ccncc2)c1C#N.
What is the InChIKey of 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile?
The InChIKey is YGGPUZCLRXASFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S2/c1-16-12-3-2-4-13(11(12)9-14)17-10-5-7-15-8-6-10/h2-8H,1H3.
What are the key properties of 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile?
2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile is sourced from PubChem (CID 113385911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).