8-tert-butylsulfanylquinoline-4-carbonitrile

C14H14N2S — CID 71042940

IUPAC8-tert-butylsulfanylquinoline-4-carbonitrile
SMILESCC(C)(C)Sc1cccc2c(C#N)ccnc12
InChIInChI=1S/C14H14N2S/c1-14(2,3)17-12-6-4-5-11-10(9-15)7-8-16-13(11)12/h4-8H,1-3H3
InChIKeyFYQXHIABTCRSOA-UHFFFAOYSA-N
MW242.35 g/mol
LogP4.00
Rot. Bonds1

About 8-tert-butylsulfanylquinoline-4-carbonitrile

8-tert-butylsulfanylquinoline-4-carbonitrile (PubChem CID 71042940) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 8-tert-butylsulfanylquinoline-4-carbonitrile.

Molecular Properties

Compound Name8-tert-butylsulfanylquinoline-4-carbonitrile
PubChem CID71042940
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name8-tert-butylsulfanylquinoline-4-carbonitrile
SMILESCC(C)(C)Sc1cccc2c(C#N)ccnc12
InChIInChI=1S/C14H14N2S/c1-14(2,3)17-12-6-4-5-11-10(9-15)7-8-16-13(11)12/h4-8H,1-3H3
InChIKeyFYQXHIABTCRSOA-UHFFFAOYSA-N
XLogP4.00
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butylsulfanylquinoline-4-carbonitrile?
The IUPAC name of 8-tert-butylsulfanylquinoline-4-carbonitrile (CID 71042940) is 8-tert-butylsulfanylquinoline-4-carbonitrile.
What is the SMILES notation for 8-tert-butylsulfanylquinoline-4-carbonitrile?
The canonical SMILES for 8-tert-butylsulfanylquinoline-4-carbonitrile is CC(C)(C)Sc1cccc2c(C#N)ccnc12.
What is the InChIKey of 8-tert-butylsulfanylquinoline-4-carbonitrile?
The InChIKey is FYQXHIABTCRSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-14(2,3)17-12-6-4-5-11-10(9-15)7-8-16-13(11)12/h4-8H,1-3H3.
What are the key properties of 8-tert-butylsulfanylquinoline-4-carbonitrile?
8-tert-butylsulfanylquinoline-4-carbonitrile has a molecular weight of 242.35 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butylsulfanylquinoline-4-carbonitrile is sourced from PubChem (CID 71042940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).