2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole

C10H8N4O5S — CID 86301076

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C10H8N4O5S/c1-6-11-12-10(19-6)20-5-7-2-8(13(15)16)4-9(3-7)14(17)18/h2-4H,5H2,1H3
InChIKeyJWZXVUXIIIWRRX-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.49
Rot. Bonds5

About 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole

2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 86301076) has the molecular formula C10H8N4O5S and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
PubChem CID86301076
Molecular FormulaC10H8N4O5S
Molecular Weight296.26 g/mol
Exact Mass296.02
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C10H8N4O5S/c1-6-11-12-10(19-6)20-5-7-2-8(13(15)16)4-9(3-7)14(17)18/h2-4H,5H2,1H3
InChIKeyJWZXVUXIIIWRRX-UHFFFAOYSA-N
XLogP2.49
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole
CID 127046546
2-Cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 127046547
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 86301079
2-Methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1084442
2-Methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1467973
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(5-piperidin-1-ylpentyl)-1,3,4-oxadiazole
CID 137632860
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole
CID 137652553
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(3-piperidin-1-ylpropyl)-1,3,4-oxadiazole
CID 137659663
2-Cyclohexyl-5-[(4-methyl-3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 172454085
2-[(3-nitrobenzyl)sulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
CID 6110349
2-[(4-Nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215155
2-[(2-Nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215169

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole (CID 86301076) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is JWZXVUXIIIWRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O5S/c1-6-11-12-10(19-6)20-5-7-2-8(13(15)16)4-9(3-7)14(17)18/h2-4H,5H2,1H3.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 296.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 86301076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).