2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile

C13H9N3S — CID 3141909

IUPAC2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(SCC#N)nc12
InChIInChI=1S/C13H9N3S/c1-9-3-2-4-10-7-11(8-15)13(16-12(9)10)17-6-5-14/h2-4,7H,6H2,1H3
InChIKeyWPRPGXZNPZZORT-UHFFFAOYSA-N
MW239.30 g/mol
LogP3.03
Rot. Bonds2

About 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile

2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile (PubChem CID 3141909) has the molecular formula C13H9N3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile
PubChem CID3141909
Molecular FormulaC13H9N3S
Molecular Weight239.30 g/mol
Exact Mass239.05
IUPAC Name2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(SCC#N)nc12
InChIInChI=1S/C13H9N3S/c1-9-3-2-4-10-7-11(8-15)13(16-12(9)10)17-6-5-14/h2-4,7H,6H2,1H3
InChIKeyWPRPGXZNPZZORT-UHFFFAOYSA-N
XLogP3.03
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile (CID 3141909) is 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile is Cc1cccc2cc(C#N)c(SCC#N)nc12.
What is the InChIKey of 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile?
The InChIKey is WPRPGXZNPZZORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S/c1-9-3-2-4-10-7-11(8-15)13(16-12(9)10)17-6-5-14/h2-4,7H,6H2,1H3.
What are the key properties of 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile?
2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile has a molecular weight of 239.30 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 3141909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).