4-(2-benzylsulfanylphenyl)-1,3-benzoxazole

C20H15NOS — CID 173234845

IUPAC4-(2-benzylsulfanylphenyl)-1,3-benzoxazole
SMILESc1ccc(CSc2ccccc2-c2cccc3ocnc23)cc1
InChIInChI=1S/C20H15NOS/c1-2-7-15(8-3-1)13-23-19-12-5-4-9-16(19)17-10-6-11-18-20(17)21-14-22-18/h1-12,14H,13H2
InChIKeyFKUMKAJFVRHRBV-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.79
Rot. Bonds4

About 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole

4-(2-benzylsulfanylphenyl)-1,3-benzoxazole (PubChem CID 173234845) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-(2-benzylsulfanylphenyl)-1,3-benzoxazole
PubChem CID173234845
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name4-(2-benzylsulfanylphenyl)-1,3-benzoxazole
SMILESc1ccc(CSc2ccccc2-c2cccc3ocnc23)cc1
InChIInChI=1S/C20H15NOS/c1-2-7-15(8-3-1)13-23-19-12-5-4-9-16(19)17-10-6-11-18-20(17)21-14-22-18/h1-12,14H,13H2
InChIKeyFKUMKAJFVRHRBV-UHFFFAOYSA-N
XLogP5.79
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole?
The IUPAC name of 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole (CID 173234845) is 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole?
The canonical SMILES for 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole is c1ccc(CSc2ccccc2-c2cccc3ocnc23)cc1.
What is the InChIKey of 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole?
The InChIKey is FKUMKAJFVRHRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c1-2-7-15(8-3-1)13-23-19-12-5-4-9-16(19)17-10-6-11-18-20(17)21-14-22-18/h1-12,14H,13H2.
What are the key properties of 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole?
4-(2-benzylsulfanylphenyl)-1,3-benzoxazole has a molecular weight of 317.41 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 173234845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).