7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C13H14N2OS — CID 3137550

IUPAC7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H14N2OS/c1-13(2)5-10-9(11(16)6-13)4-8(7-14)12(15-10)17-3/h4H,5-6H2,1-3H3
InChIKeyMSDVAPVFIQZCHY-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.83
Rot. Bonds1

About 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 3137550) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID3137550
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H14N2OS/c1-13(2)5-10-9(11(16)6-13)4-8(7-14)12(15-10)17-3/h4H,5-6H2,1-3H3
InChIKeyMSDVAPVFIQZCHY-UHFFFAOYSA-N
XLogP2.83
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
CID 657971
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 720466
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Acetyl-6-methyl-2-[(3-methylbutyl)thio]nicotinonitrile
CID 972528
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 2241259
5-Acetyl-6-methyl-2-(propylsulfanyl)nicotinonitrile
CID 2767378
Methyl [(3-cyano-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)thio]acetate
CID 2941982
5-Acetyl-2-(benzylsulfanyl)-6-methylnicotinonitrile
CID 563832
2-((3-Cyano-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl)acetamide
CID 983955
Butyl [(3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetate
CID 661023

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 3137550) is 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2.
What is the InChIKey of 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is MSDVAPVFIQZCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-13(2)5-10-9(11(16)6-13)4-8(7-14)12(15-10)17-3/h4H,5-6H2,1-3H3.
What are the key properties of 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 246.33 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-methylsulfanyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 3137550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).