2-benzylsulfanylquinoline

C16H13NS — CID 4275168

IUPAC2-benzylsulfanylquinoline
SMILESc1ccc(CSc2ccc3ccccc3n2)cc1
InChIInChI=1S/C16H13NS/c1-2-6-13(7-3-1)12-18-16-11-10-14-8-4-5-9-15(14)17-16/h1-11H,12H2
InChIKeySVGSEZUHJSTFHU-UHFFFAOYSA-N
MW251.35 g/mol
LogP4.53
Rot. Bonds3

About 2-benzylsulfanylquinoline

2-benzylsulfanylquinoline (PubChem CID 4275168) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-benzylsulfanylquinoline.

Molecular Properties

Compound Name2-benzylsulfanylquinoline
PubChem CID4275168
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name2-benzylsulfanylquinoline
SMILESc1ccc(CSc2ccc3ccccc3n2)cc1
InChIInChI=1S/C16H13NS/c1-2-6-13(7-3-1)12-18-16-11-10-14-8-4-5-9-15(14)17-16/h1-11H,12H2
InChIKeySVGSEZUHJSTFHU-UHFFFAOYSA-N
XLogP4.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylquinoline?
The IUPAC name of 2-benzylsulfanylquinoline (CID 4275168) is 2-benzylsulfanylquinoline.
What is the SMILES notation for 2-benzylsulfanylquinoline?
The canonical SMILES for 2-benzylsulfanylquinoline is c1ccc(CSc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-benzylsulfanylquinoline?
The InChIKey is SVGSEZUHJSTFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS/c1-2-6-13(7-3-1)12-18-16-11-10-14-8-4-5-9-15(14)17-16/h1-11H,12H2.
What are the key properties of 2-benzylsulfanylquinoline?
2-benzylsulfanylquinoline has a molecular weight of 251.35 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylquinoline is sourced from PubChem (CID 4275168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).