2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole

C13H10N2OS — CID 3012530

IUPAC2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole
SMILESc1ccc(CSc2nc3ccccc3o2)nc1
InChIInChI=1S/C13H10N2OS/c1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10/h1-8H,9H2
InChIKeyXWBOXAKFPCBUDH-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.52
Rot. Bonds3

About 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole

2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole (PubChem CID 3012530) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole
PubChem CID3012530
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole
SMILESc1ccc(CSc2nc3ccccc3o2)nc1
InChIInChI=1S/C13H10N2OS/c1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10/h1-8H,9H2
InChIKeyXWBOXAKFPCBUDH-UHFFFAOYSA-N
XLogP3.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole (CID 3012530) is 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole is c1ccc(CSc2nc3ccccc3o2)nc1.
What is the InChIKey of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole?
The InChIKey is XWBOXAKFPCBUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10/h1-8H,9H2.
What are the key properties of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole?
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole has a molecular weight of 242.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 3012530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).