6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile

C14H12N2OS — CID 58585835

IUPAC6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile
SMILESCC(C)Sc1c(C#N)cnc2ccc(C=O)cc12
InChIInChI=1S/C14H12N2OS/c1-9(2)18-14-11(6-15)7-16-13-4-3-10(8-17)5-12(13)14/h3-5,7-9H,1-2H3
InChIKeyAZCILXJEQOUCGM-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.42
Rot. Bonds3

About 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile

6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile (PubChem CID 58585835) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile
PubChem CID58585835
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile
SMILESCC(C)Sc1c(C#N)cnc2ccc(C=O)cc12
InChIInChI=1S/C14H12N2OS/c1-9(2)18-14-11(6-15)7-16-13-4-3-10(8-17)5-12(13)14/h3-5,7-9H,1-2H3
InChIKeyAZCILXJEQOUCGM-UHFFFAOYSA-N
XLogP3.42
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
The IUPAC name of 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile (CID 58585835) is 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile is CC(C)Sc1c(C#N)cnc2ccc(C=O)cc12.
What is the InChIKey of 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
The InChIKey is AZCILXJEQOUCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-9(2)18-14-11(6-15)7-16-13-4-3-10(8-17)5-12(13)14/h3-5,7-9H,1-2H3.
What are the key properties of 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 58585835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).