2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole

C13H13FN2OS — CID 172880471

IUPAC2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole
SMILESCC(C)=CCSc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C13H13FN2OS/c1-9(2)7-8-18-13-16-15-12(17-13)10-3-5-11(14)6-4-10/h3-7H,8H2,1-2H3
InChIKeyJAOXWCKGFHSQFC-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.93
Rot. Bonds4

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

2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole (PubChem CID 172880471) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole
PubChem CID172880471
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole
SMILESCC(C)=CCSc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C13H13FN2OS/c1-9(2)7-8-18-13-16-15-12(17-13)10-3-5-11(14)6-4-10/h3-7H,8H2,1-2H3
InChIKeyJAOXWCKGFHSQFC-UHFFFAOYSA-N
XLogP3.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 82044382
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-(4-fluorophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859568
propan-2-yl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 865311
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 7632972
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060788
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1172913
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932
2-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7633238
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 1074038

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole (CID 172880471) is 2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole is CC(C)=CCSc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is JAOXWCKGFHSQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-9(2)7-8-18-13-16-15-12(17-13)10-3-5-11(14)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole?
2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 264.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 172880471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).