2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C15H17N3O3S — CID 30702320

IUPAC2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(C2CCCCC2)o1
InChIInChI=1S/C15H17N3O3S/c19-18(20)13-9-5-4-8-12(13)10-22-15-17-16-14(21-15)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyYPPAJUHMHAPBEU-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.32
Rot. Bonds5

About 2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 30702320) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID30702320
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(C2CCCCC2)o1
InChIInChI=1S/C15H17N3O3S/c19-18(20)13-9-5-4-8-12(13)10-22-15-17-16-14(21-15)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyYPPAJUHMHAPBEU-UHFFFAOYSA-N
XLogP4.32
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.32
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-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 30702320) is 2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1CSc1nnc(C2CCCCC2)o1.
What is the InChIKey of 2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is YPPAJUHMHAPBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-18(20)13-9-5-4-8-12(13)10-22-15-17-16-14(21-15)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2.
What are the key properties of 2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 319.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 30702320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).