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

C13H11ClN2OS — CID 13058751

IUPAC2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride
SMILESCl.c1ccc(CSc2nc3ccccc3o2)nc1
InChIInChI=1S/C13H10N2OS.ClH/c1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10;/h1-8H,9H2;1H
InChIKeyIOFRXOMRTJHUNO-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.94
Rot. Bonds3

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

2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride (PubChem CID 13058751) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride.

Molecular Properties

Compound Name2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride
PubChem CID13058751
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride
SMILESCl.c1ccc(CSc2nc3ccccc3o2)nc1
InChIInChI=1S/C13H10N2OS.ClH/c1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10;/h1-8H,9H2;1H
InChIKeyIOFRXOMRTJHUNO-UHFFFAOYSA-N
XLogP3.94
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.94
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;hydrochloride?
The IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride (CID 13058751) is 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride.
What is the SMILES notation for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride?
The canonical SMILES for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride is Cl.c1ccc(CSc2nc3ccccc3o2)nc1.
What is the InChIKey of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride?
The InChIKey is IOFRXOMRTJHUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS.ClH/c1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10;/h1-8H,9H2;1H.
What are the key properties of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride?
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride has a molecular weight of 278.76 g/mol, XLogP of 3.94, 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;hydrochloride is sourced from PubChem (CID 13058751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).