3-benzylsulfanyl-5-methylpyridine

C13H13NS — CID 58349834

IUPAC3-benzylsulfanyl-5-methylpyridine
SMILESCc1cncc(SCc2ccccc2)c1
InChIInChI=1S/C13H13NS/c1-11-7-13(9-14-8-11)15-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyGIMRYRAGANEDSE-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.68
Rot. Bonds3

About 3-benzylsulfanyl-5-methylpyridine

3-benzylsulfanyl-5-methylpyridine (PubChem CID 58349834) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-methylpyridine.

Molecular Properties

Compound Name3-benzylsulfanyl-5-methylpyridine
PubChem CID58349834
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name3-benzylsulfanyl-5-methylpyridine
SMILESCc1cncc(SCc2ccccc2)c1
InChIInChI=1S/C13H13NS/c1-11-7-13(9-14-8-11)15-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyGIMRYRAGANEDSE-UHFFFAOYSA-N
XLogP3.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-methylpyridine?
The IUPAC name of 3-benzylsulfanyl-5-methylpyridine (CID 58349834) is 3-benzylsulfanyl-5-methylpyridine.
What is the SMILES notation for 3-benzylsulfanyl-5-methylpyridine?
The canonical SMILES for 3-benzylsulfanyl-5-methylpyridine is Cc1cncc(SCc2ccccc2)c1.
What is the InChIKey of 3-benzylsulfanyl-5-methylpyridine?
The InChIKey is GIMRYRAGANEDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-11-7-13(9-14-8-11)15-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-methylpyridine?
3-benzylsulfanyl-5-methylpyridine has a molecular weight of 215.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-methylpyridine is sourced from PubChem (CID 58349834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).