2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole

C11H8F3N3O3S2 — CID 17418235

IUPAC2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
SMILESCSCc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H8F3N3O3S2/c1-21-5-9-15-16-10(20-9)22-8-3-2-6(11(12,13)14)4-7(8)17(18)19/h2-4H,5H2,1H3
InChIKeyRAYIPUKXPIHSSE-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.01
Rot. Bonds5

About 2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole

2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole (PubChem CID 17418235) has the molecular formula C11H8F3N3O3S2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
PubChem CID17418235
Molecular FormulaC11H8F3N3O3S2
Molecular Weight351.33 g/mol
Exact Mass351.00
IUPAC Name2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
SMILESCSCc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H8F3N3O3S2/c1-21-5-9-15-16-10(20-9)22-8-3-2-6(11(12,13)14)4-7(8)17(18)19/h2-4H,5H2,1H3
InChIKeyRAYIPUKXPIHSSE-UHFFFAOYSA-N
XLogP4.01
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole (CID 17418235) is 2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole is CSCc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is RAYIPUKXPIHSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3S2/c1-21-5-9-15-16-10(20-9)22-8-3-2-6(11(12,13)14)4-7(8)17(18)19/h2-4H,5H2,1H3.
What are the key properties of 2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole?
2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 351.33 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 17418235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).