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

C13H10N2OS — CID 1451548

IUPAC2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
SMILESc1cncc(CSc2nc3ccccc3o2)c1
InChIInChI=1S/C13H10N2OS/c1-2-6-12-11(5-1)15-13(16-12)17-9-10-4-3-7-14-8-10/h1-8H,9H2
InChIKeyGMMGYYIWQAFHJT-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.52
Rot. Bonds3

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

2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole (PubChem CID 1451548) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
PubChem CID1451548
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
SMILESc1cncc(CSc2nc3ccccc3o2)c1
InChIInChI=1S/C13H10N2OS/c1-2-6-12-11(5-1)15-13(16-12)17-9-10-4-3-7-14-8-10/h1-8H,9H2
InChIKeyGMMGYYIWQAFHJT-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-3-ylmethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole (CID 1451548) is 2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole is c1cncc(CSc2nc3ccccc3o2)c1.
What is the InChIKey of 2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The InChIKey is GMMGYYIWQAFHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-2-6-12-11(5-1)15-13(16-12)17-9-10-4-3-7-14-8-10/h1-8H,9H2.
What are the key properties of 2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
2-(pyridin-3-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-3-ylmethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 1451548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).