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

C8H5N3O3S — CID 175716883

IUPAC2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILES[2H]Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C8H5N3O3S/c12-11(13)6-3-1-5(2-4-6)7-9-10-8(15)14-7/h1-4H,(H,10,15)/i/hD
InChIKeyABSVCMBOXHMZPV-DYCDLGHISA-N
MW224.22 g/mol
LogP1.93
Rot. Bonds3

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

2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 175716883) has the molecular formula C8H5N3O3S and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID175716883
Molecular FormulaC8H5N3O3S
Molecular Weight224.22 g/mol
Exact Mass224.01
IUPAC Name2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILES[2H]Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C8H5N3O3S/c12-11(13)6-3-1-5(2-4-6)7-9-10-8(15)14-7/h1-4H,(H,10,15)/i/hD
InChIKeyABSVCMBOXHMZPV-DYCDLGHISA-N
XLogP1.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide
CID 136799712
2-(2-fluorophenyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 781493
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031723
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-[(5-methyl-2-pyridinyl)oxymethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 71985319
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989

Frequently Asked Questions

What is the IUPAC name of 2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 175716883) is 2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole is [2H]Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is ABSVCMBOXHMZPV-DYCDLGHISA-N. The full InChI is InChI=1S/C8H5N3O3S/c12-11(13)6-3-1-5(2-4-6)7-9-10-8(15)14-7/h1-4H,(H,10,15)/i/hD.
What are the key properties of 2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 224.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriosulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 175716883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).