2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole

C15H11N3O3S — CID 56735038

IUPAC2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C15H11N3O3S/c19-18(20)13-9-5-4-8-12(13)14-16-17-15(21-14)22-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyIYVWYIATVWHVEH-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.94
Rot. Bonds5

About 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole

2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 56735038) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole
PubChem CID56735038
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C15H11N3O3S/c19-18(20)13-9-5-4-8-12(13)14-16-17-15(21-14)22-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyIYVWYIATVWHVEH-UHFFFAOYSA-N
XLogP3.94
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole (CID 56735038) is 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1-c1nnc(SCc2ccccc2)o1.
What is the InChIKey of 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is IYVWYIATVWHVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-18(20)13-9-5-4-8-12(13)14-16-17-15(21-14)22-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 313.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 56735038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).