2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

C11H10N2OS — CID 3442118

IUPAC2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESCSc1nc2c(cc1C#N)C(=O)CCC2
InChIInChI=1S/C11H10N2OS/c1-15-11-7(6-12)5-8-9(13-11)3-2-4-10(8)14/h5H,2-4H2,1H3
InChIKeyXINVZSLYRJDJCC-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.19
Rot. Bonds1

About 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (PubChem CID 3442118) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
PubChem CID3442118
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESCSc1nc2c(cc1C#N)C(=O)CCC2
InChIInChI=1S/C11H10N2OS/c1-15-11-7(6-12)5-8-9(13-11)3-2-4-10(8)14/h5H,2-4H2,1H3
InChIKeyXINVZSLYRJDJCC-UHFFFAOYSA-N
XLogP2.19
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (CID 3442118) is 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is CSc1nc2c(cc1C#N)C(=O)CCC2.
What is the InChIKey of 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The InChIKey is XINVZSLYRJDJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-15-11-7(6-12)5-8-9(13-11)3-2-4-10(8)14/h5H,2-4H2,1H3.
What are the key properties of 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is sourced from PubChem (CID 3442118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).