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

C14H12N2OS — CID 13232439

IUPAC6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
SMILESCc1ccc2nc(SCc3cccnc3)oc2c1
InChIInChI=1S/C14H12N2OS/c1-10-4-5-12-13(7-10)17-14(16-12)18-9-11-3-2-6-15-8-11/h2-8H,9H2,1H3
InChIKeyPDPRIHNLFGZDMC-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.82
Rot. Bonds3

About 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole

6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole (PubChem CID 13232439) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
PubChem CID13232439
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
SMILESCc1ccc2nc(SCc3cccnc3)oc2c1
InChIInChI=1S/C14H12N2OS/c1-10-4-5-12-13(7-10)17-14(16-12)18-9-11-3-2-6-15-8-11/h2-8H,9H2,1H3
InChIKeyPDPRIHNLFGZDMC-UHFFFAOYSA-N
XLogP3.82
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole (CID 13232439) is 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole is Cc1ccc2nc(SCc3cccnc3)oc2c1.
What is the InChIKey of 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The InChIKey is PDPRIHNLFGZDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-10-4-5-12-13(7-10)17-14(16-12)18-9-11-3-2-6-15-8-11/h2-8H,9H2,1H3.
What are the key properties of 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole has a molecular weight of 256.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 13232439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).