5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

C12H12BrFN2OS — CID 66070521

IUPAC5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C12H12BrFN2OS/c1-2-10(13)12-15-11(16-17-12)7-18-9-5-3-8(14)4-6-9/h3-6,10H,2,7H2,1H3
InChIKeyXCDWDLNXPIESKN-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.35
Rot. Bonds5

About 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 66070521) has the molecular formula C12H12BrFN2OS and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID66070521
Molecular FormulaC12H12BrFN2OS
Molecular Weight331.21 g/mol
Exact Mass329.98
IUPAC Name5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C12H12BrFN2OS/c1-2-10(13)12-15-11(16-17-12)7-18-9-5-3-8(14)4-6-9/h3-6,10H,2,7H2,1H3
InChIKeyXCDWDLNXPIESKN-UHFFFAOYSA-N
XLogP4.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 66070521) is 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is CCC(Br)c1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is XCDWDLNXPIESKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2OS/c1-2-10(13)12-15-11(16-17-12)7-18-9-5-3-8(14)4-6-9/h3-6,10H,2,7H2,1H3.
What are the key properties of 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 331.21 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopropyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66070521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).