5,6-bis(tert-butylsulfanyl)quinoline

C17H23NS2 — CID 102461785

IUPAC5,6-bis(tert-butylsulfanyl)quinoline
SMILESCC(C)(C)Sc1ccc2ncccc2c1SC(C)(C)C
InChIInChI=1S/C17H23NS2/c1-16(2,3)19-14-10-9-13-12(8-7-11-18-13)15(14)20-17(4,5)6/h7-11H,1-6H3
InChIKeyFRRISXISZOJZEY-UHFFFAOYSA-N
MW305.51 g/mol
LogP6.02
Rot. Bonds2

About 5,6-bis(tert-butylsulfanyl)quinoline

5,6-bis(tert-butylsulfanyl)quinoline (PubChem CID 102461785) has the molecular formula C17H23NS2 and a molecular weight of 305.51 g/mol. Its IUPAC name is 5,6-bis(tert-butylsulfanyl)quinoline.

Molecular Properties

Compound Name5,6-bis(tert-butylsulfanyl)quinoline
PubChem CID102461785
Molecular FormulaC17H23NS2
Molecular Weight305.51 g/mol
Exact Mass305.13
IUPAC Name5,6-bis(tert-butylsulfanyl)quinoline
SMILESCC(C)(C)Sc1ccc2ncccc2c1SC(C)(C)C
InChIInChI=1S/C17H23NS2/c1-16(2,3)19-14-10-9-13-12(8-7-11-18-13)15(14)20-17(4,5)6/h7-11H,1-6H3
InChIKeyFRRISXISZOJZEY-UHFFFAOYSA-N
XLogP6.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(tert-butylsulfanyl)quinoline?
The IUPAC name of 5,6-bis(tert-butylsulfanyl)quinoline (CID 102461785) is 5,6-bis(tert-butylsulfanyl)quinoline.
What is the SMILES notation for 5,6-bis(tert-butylsulfanyl)quinoline?
The canonical SMILES for 5,6-bis(tert-butylsulfanyl)quinoline is CC(C)(C)Sc1ccc2ncccc2c1SC(C)(C)C.
What is the InChIKey of 5,6-bis(tert-butylsulfanyl)quinoline?
The InChIKey is FRRISXISZOJZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS2/c1-16(2,3)19-14-10-9-13-12(8-7-11-18-13)15(14)20-17(4,5)6/h7-11H,1-6H3.
What are the key properties of 5,6-bis(tert-butylsulfanyl)quinoline?
5,6-bis(tert-butylsulfanyl)quinoline has a molecular weight of 305.51 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(tert-butylsulfanyl)quinoline is sourced from PubChem (CID 102461785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).