2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole

C12H13FN2OS2 — CID 155520718

IUPAC2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCCCCSSc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C12H13FN2OS2/c1-2-3-8-17-18-12-15-14-11(16-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyYBYLWUGHQZSACO-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.42
Rot. Bonds6

About 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 155520718) has the molecular formula C12H13FN2OS2 and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID155520718
Molecular FormulaC12H13FN2OS2
Molecular Weight284.38 g/mol
Exact Mass284.05
IUPAC Name2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCCCCSSc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C12H13FN2OS2/c1-2-3-8-17-18-12-15-14-11(16-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyYBYLWUGHQZSACO-UHFFFAOYSA-N
XLogP4.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 82044382
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696
2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole
CID 172880471
2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8913952
2-(4-fluorophenyl)-5-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7628166
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
CID 166491663
2-(benzyldisulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 155545609
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060788
N-(2-ethyl-6-methylphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4039570

Frequently Asked Questions

What is the IUPAC name of 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 155520718) is 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole is CCCCSSc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is YBYLWUGHQZSACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS2/c1-2-3-8-17-18-12-15-14-11(16-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 284.38 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 155520718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).