2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C12H11N3S — CID 646581

IUPAC2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CCSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C12H11N3S/c13-5-6-16-12-10(8-14)7-9-3-1-2-4-11(9)15-12/h7H,1-4,6H2
InChIKeyFGOVHIMKKYYZDE-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.45
Rot. Bonds2

About 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 646581) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID646581
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CCSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C12H11N3S/c13-5-6-16-12-10(8-14)7-9-3-1-2-4-11(9)15-12/h7H,1-4,6H2
InChIKeyFGOVHIMKKYYZDE-UHFFFAOYSA-N
XLogP2.45
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 646581) is 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CCSc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FGOVHIMKKYYZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c13-5-6-16-12-10(8-14)7-9-3-1-2-4-11(9)15-12/h7H,1-4,6H2.
What are the key properties of 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 646581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).