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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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).