2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole

C12H13FN2OS — CID 28564125

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C12H13FN2OS/c1-8(2)11-14-15-12(16-11)17-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyNPRKZSNRXVYWKT-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.62
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole

2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 28564125) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID28564125
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C12H13FN2OS/c1-8(2)11-14-15-12(16-11)17-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyNPRKZSNRXVYWKT-UHFFFAOYSA-N
XLogP3.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(Phenylmethylthio)-1,3,4-oxadiazol-2-yl]ethylamine, chloride
CID 6602772
2-(5-((2-Fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethanamine hydrochloride
CID 6603599
2-{5-[(4-Fluorophenyl)methylthio]-1,3,4-oxadiazol-2-yl}ethylamine, chloride
CID 6603348
2-Benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
2-Benzylsulfanyl-5-cyclopentyl-1,3,4-oxadiazole
CID 52142687
(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
CID 933242
1-(4-Fluorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2968706
2-((2-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234038
2-((4-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234042
2-((3-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 52142401
2-{[(5-Propyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}benzonitrile
CID 6462214
2-{[(5-Methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}benzonitrile
CID 6462949

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole (CID 28564125) is 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole is CC(C)c1nnc(SCc2ccc(F)cc2)o1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is NPRKZSNRXVYWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8(2)11-14-15-12(16-11)17-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole?
2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 252.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 28564125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).