8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid

C15H14N2O2S — CID 146273850

IUPAC8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid
SMILESCC(C)(C)Sc1cc(C#N)cc2cc(C(=O)O)cnc12
InChIInChI=1S/C15H14N2O2S/c1-15(2,3)20-12-5-9(7-16)4-10-6-11(14(18)19)8-17-13(10)12/h4-6,8H,1-3H3,(H,18,19)
InChIKeyVOQTUIQHSCCPQU-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.70
Rot. Bonds2

About 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid

8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid (PubChem CID 146273850) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid
PubChem CID146273850
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid
SMILESCC(C)(C)Sc1cc(C#N)cc2cc(C(=O)O)cnc12
InChIInChI=1S/C15H14N2O2S/c1-15(2,3)20-12-5-9(7-16)4-10-6-11(14(18)19)8-17-13(10)12/h4-6,8H,1-3H3,(H,18,19)
InChIKeyVOQTUIQHSCCPQU-UHFFFAOYSA-N
XLogP3.70
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid?
The IUPAC name of 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid (CID 146273850) is 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid?
The canonical SMILES for 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid is CC(C)(C)Sc1cc(C#N)cc2cc(C(=O)O)cnc12.
What is the InChIKey of 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid?
The InChIKey is VOQTUIQHSCCPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-15(2,3)20-12-5-9(7-16)4-10-6-11(14(18)19)8-17-13(10)12/h4-6,8H,1-3H3,(H,18,19).
What are the key properties of 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid?
8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid has a molecular weight of 286.36 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid is sourced from PubChem (CID 146273850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).