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

C12H12FN3O3S — CID 136574640

IUPAC2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(SCc2cc([N+](=O)[O-])ccc2F)o1
InChIInChI=1S/C12H12FN3O3S/c1-2-3-11-14-15-12(19-11)20-7-8-6-9(16(17)18)4-5-10(8)13/h4-6H,2-3,7H2,1H3
InChIKeyDHTDNDZEDFWAFH-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.36
Rot. Bonds6

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

2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole (PubChem CID 136574640) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
PubChem CID136574640
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(SCc2cc([N+](=O)[O-])ccc2F)o1
InChIInChI=1S/C12H12FN3O3S/c1-2-3-11-14-15-12(19-11)20-7-8-6-9(16(17)18)4-5-10(8)13/h4-6H,2-3,7H2,1H3
InChIKeyDHTDNDZEDFWAFH-UHFFFAOYSA-N
XLogP3.36
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.36
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-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole (CID 136574640) is 2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole is CCCc1nnc(SCc2cc([N+](=O)[O-])ccc2F)o1.
What is the InChIKey of 2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The InChIKey is DHTDNDZEDFWAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-2-3-11-14-15-12(19-11)20-7-8-6-9(16(17)18)4-5-10(8)13/h4-6H,2-3,7H2,1H3.
What are the key properties of 2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole has a molecular weight of 297.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole is sourced from PubChem (CID 136574640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).