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

C10H8FN3O3S — CID 107349701

IUPAC2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCc2cccc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C10H8FN3O3S/c1-6-12-13-10(17-6)18-5-7-3-2-4-8(9(7)11)14(15)16/h2-4H,5H2,1H3
InChIKeyHGJNSQOZVPMJNX-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.72
Rot. Bonds4

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

2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 107349701) has the molecular formula C10H8FN3O3S and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
PubChem CID107349701
Molecular FormulaC10H8FN3O3S
Molecular Weight269.26 g/mol
Exact Mass269.03
IUPAC Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCc2cccc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C10H8FN3O3S/c1-6-12-13-10(17-6)18-5-7-3-2-4-8(9(7)11)14(15)16/h2-4H,5H2,1H3
InChIKeyHGJNSQOZVPMJNX-UHFFFAOYSA-N
XLogP2.72
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole (CID 107349701) is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(SCc2cccc([N+](=O)[O-])c2F)o1.
What is the InChIKey of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is HGJNSQOZVPMJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3S/c1-6-12-13-10(17-6)18-5-7-3-2-4-8(9(7)11)14(15)16/h2-4H,5H2,1H3.
What are the key properties of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 269.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 107349701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).