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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Related Compounds

1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
2-(2-benzylsulfanylphenyl)-1,3,4-oxadiazole
CID 117061254
4-benzylsulfanyl-3-phenyl-1-benzofuran
CID 91242515
5-(2-benzylsulfanylphenyl)furo[2,3-b]pyridine
CID 90925144
4-benzylsulfanyl-2H-benzotriazole
CID 117058841
2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol
CID 20749719
tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane
CID 87873520
(4-benzylsulfanylbenzimidazol-1-yl) thiohypofluorite
CID 155711461
2-(2-benzylsulfanylphenyl)-6-phenylphenol;2-(2-methylsulfanylphenyl)-6-phenylphenol
CID 142823589
1-benzylsulfanyl-2-propan-2-ylbenzene
CID 54415712
4-(1,2,3,4-tetrahydropyridin-6-yl)-1,3-benzoxazole
CID 164750840
4-benzylsulfanyl-2-propan-2-yl-1,3-oxazole
CID 122377291

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).