2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole

C20H15NOS — CID 90680940

IUPAC2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole
SMILESCSc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H15NOS/c1-23-15-12-10-14(11-13-15)16-6-2-3-7-17(16)20-21-18-8-4-5-9-19(18)22-20/h2-13H,1H3
InChIKeyJOKJPKDKSIAWIS-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.88
Rot. Bonds3

About 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole

2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 90680940) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole
PubChem CID90680940
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole
SMILESCSc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H15NOS/c1-23-15-12-10-14(11-13-15)16-6-2-3-7-17(16)20-21-18-8-4-5-9-19(18)22-20/h2-13H,1H3
InChIKeyJOKJPKDKSIAWIS-UHFFFAOYSA-N
XLogP5.88
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole (CID 90680940) is 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole is CSc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is JOKJPKDKSIAWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c1-23-15-12-10-14(11-13-15)16-6-2-3-7-17(16)20-21-18-8-4-5-9-19(18)22-20/h2-13H,1H3.
What are the key properties of 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole?
2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 317.41 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 90680940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).