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

C9H7N3O3S — CID 21271859

IUPAC3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole
SMILESCSc1nonc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3S/c1-16-9-8(10-15-11-9)6-4-2-3-5-7(6)12(13)14/h2-5H,1H3
InChIKeyCTWILRNQSQQODY-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.37
Rot. Bonds3

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

3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole (PubChem CID 21271859) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole
PubChem CID21271859
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole
SMILESCSc1nonc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3S/c1-16-9-8(10-15-11-9)6-4-2-3-5-7(6)12(13)14/h2-5H,1H3
InChIKeyCTWILRNQSQQODY-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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Related Compounds

3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole
CID 21271858
3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole
CID 21271843
5-methylsulfanyl-3-(2-nitrophenyl)-1,2-thiazole
CID 21271831
5-methyl-4-(2-nitrophenyl)-1,2-oxazole
CID 21271820
4-methylsulfanyl-6-(2-nitrophenyl)-1,3,5-triazin-2-amine
CID 78909338
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one
CID 54422141
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571
3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
CID 174594366
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethane;2-(2-nitrophenyl)-1,3-oxazole
CID 91192753
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 134109320

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole?
The IUPAC name of 3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole (CID 21271859) is 3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole.
What is the SMILES notation for 3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole?
The canonical SMILES for 3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole is CSc1nonc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole?
The InChIKey is CTWILRNQSQQODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c1-16-9-8(10-15-11-9)6-4-2-3-5-7(6)12(13)14/h2-5H,1H3.
What are the key properties of 3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole?
3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-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 3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole is sourced from PubChem (CID 21271859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).