2-benzylsulfanyl-4,6,8-trimethylquinoline

C19H19NS — CID 46302755

IUPAC2-benzylsulfanyl-4,6,8-trimethylquinoline
SMILESCc1cc(C)c2nc(SCc3ccccc3)cc(C)c2c1
InChIInChI=1S/C19H19NS/c1-13-9-15(3)19-17(10-13)14(2)11-18(20-19)21-12-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
InChIKeyJBTJIBBJINCAPR-UHFFFAOYSA-N
MW293.43 g/mol
LogP5.45
Rot. Bonds3

About 2-benzylsulfanyl-4,6,8-trimethylquinoline

2-benzylsulfanyl-4,6,8-trimethylquinoline (PubChem CID 46302755) has the molecular formula C19H19NS and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-4,6,8-trimethylquinoline.

Molecular Properties

Compound Name2-benzylsulfanyl-4,6,8-trimethylquinoline
PubChem CID46302755
Molecular FormulaC19H19NS
Molecular Weight293.43 g/mol
Exact Mass293.12
IUPAC Name2-benzylsulfanyl-4,6,8-trimethylquinoline
SMILESCc1cc(C)c2nc(SCc3ccccc3)cc(C)c2c1
InChIInChI=1S/C19H19NS/c1-13-9-15(3)19-17(10-13)14(2)11-18(20-19)21-12-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
InChIKeyJBTJIBBJINCAPR-UHFFFAOYSA-N
XLogP5.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4,6,8-trimethylquinoline?
The IUPAC name of 2-benzylsulfanyl-4,6,8-trimethylquinoline (CID 46302755) is 2-benzylsulfanyl-4,6,8-trimethylquinoline.
What is the SMILES notation for 2-benzylsulfanyl-4,6,8-trimethylquinoline?
The canonical SMILES for 2-benzylsulfanyl-4,6,8-trimethylquinoline is Cc1cc(C)c2nc(SCc3ccccc3)cc(C)c2c1.
What is the InChIKey of 2-benzylsulfanyl-4,6,8-trimethylquinoline?
The InChIKey is JBTJIBBJINCAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NS/c1-13-9-15(3)19-17(10-13)14(2)11-18(20-19)21-12-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-4,6,8-trimethylquinoline?
2-benzylsulfanyl-4,6,8-trimethylquinoline has a molecular weight of 293.43 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4,6,8-trimethylquinoline is sourced from PubChem (CID 46302755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).