4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C14H18N2OS — CID 657994

IUPAC4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C14H18N2OS/c1-8-9(7-15)13(18-4)16-10-5-14(2,3)6-11(17)12(8)10/h8,16H,5-6H2,1-4H3
InChIKeyNGTKTQYHJRSYKO-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.97
Rot. Bonds1

About 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 657994) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID657994
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C14H18N2OS/c1-8-9(7-15)13(18-4)16-10-5-14(2,3)6-11(17)12(8)10/h8,16H,5-6H2,1-4H3
InChIKeyNGTKTQYHJRSYKO-UHFFFAOYSA-N
XLogP2.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 657994) is 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CSC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NGTKTQYHJRSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-8-9(7-15)13(18-4)16-10-5-14(2,3)6-11(17)12(8)10/h8,16H,5-6H2,1-4H3.
What are the key properties of 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 262.38 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 657994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).