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

C9H7N3O3S — CID 697450

IUPAC2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C9H7N3O3S/c1-16-9-11-10-8(15-9)6-2-4-7(5-3-6)12(13)14/h2-5H,1H3
InChIKeyRNISQKYAJCJDHF-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.37
Rot. Bonds3

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

2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 697450) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID697450
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C9H7N3O3S/c1-16-9-11-10-8(15-9)6-2-4-7(5-3-6)12(13)14/h2-5H,1H3
InChIKeyRNISQKYAJCJDHF-UHFFFAOYSA-N
XLogP2.37
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 52.37
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-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 697450) is 2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole is CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is RNISQKYAJCJDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c1-16-9-11-10-8(15-9)6-2-4-7(5-3-6)12(13)14/h2-5H,1H3.
What are the key properties of 2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 237.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 697450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).