2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine

C15H17NOS — CID 501245

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine
SMILESCOc1cccnc1SCc1cc(C)ccc1C
InChIInChI=1S/C15H17NOS/c1-11-6-7-12(2)13(9-11)10-18-15-14(17-3)5-4-8-16-15/h4-9H,10H2,1-3H3
InChIKeyJSIMAKHIOKEABP-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.00
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine (PubChem CID 501245) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine
PubChem CID501245
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine
SMILESCOc1cccnc1SCc1cc(C)ccc1C
InChIInChI=1S/C15H17NOS/c1-11-6-7-12(2)13(9-11)10-18-15-14(17-3)5-4-8-16-15/h4-9H,10H2,1-3H3
InChIKeyJSIMAKHIOKEABP-UHFFFAOYSA-N
XLogP4.00
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine (CID 501245) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine is COc1cccnc1SCc1cc(C)ccc1C.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine?
The InChIKey is JSIMAKHIOKEABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11-6-7-12(2)13(9-11)10-18-15-14(17-3)5-4-8-16-15/h4-9H,10H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine?
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine has a molecular weight of 259.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine is sourced from PubChem (CID 501245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).