2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole

C11H10FN3O3S2 — CID 99790892

IUPAC2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(SCc2ccc([N+](=O)[O-])c(F)c2)o1
InChIInChI=1S/C11H10FN3O3S2/c1-19-6-10-13-14-11(18-10)20-5-7-2-3-9(15(16)17)8(12)4-7/h2-4H,5-6H2,1H3
InChIKeyMYAYBKSIKRHEEI-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.27
Rot. Bonds6

About 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole

2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 99790892) has the molecular formula C11H10FN3O3S2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID99790892
Molecular FormulaC11H10FN3O3S2
Molecular Weight315.35 g/mol
Exact Mass315.01
IUPAC Name2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(SCc2ccc([N+](=O)[O-])c(F)c2)o1
InChIInChI=1S/C11H10FN3O3S2/c1-19-6-10-13-14-11(18-10)20-5-7-2-3-9(15(16)17)8(12)4-7/h2-4H,5-6H2,1H3
InChIKeyMYAYBKSIKRHEEI-UHFFFAOYSA-N
XLogP3.27
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.27
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-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (CID 99790892) is 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is CSCc1nnc(SCc2ccc([N+](=O)[O-])c(F)c2)o1.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is MYAYBKSIKRHEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S2/c1-19-6-10-13-14-11(18-10)20-5-7-2-3-9(15(16)17)8(12)4-7/h2-4H,5-6H2,1H3.
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 315.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 99790892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).