3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

C15H17FN2O2S — CID 66071503

IUPAC3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(=O)C(c1nc(CSc2cccc(F)c2)no1)C(C)C
InChIInChI=1S/C15H17FN2O2S/c1-9(2)14(10(3)19)15-17-13(18-20-15)8-21-12-6-4-5-11(16)7-12/h4-7,9,14H,8H2,1-3H3
InChIKeyPZTDKZHBBFEQFC-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.83
Rot. Bonds6

About 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (PubChem CID 66071503) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
PubChem CID66071503
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(=O)C(c1nc(CSc2cccc(F)c2)no1)C(C)C
InChIInChI=1S/C15H17FN2O2S/c1-9(2)14(10(3)19)15-17-13(18-20-15)8-21-12-6-4-5-11(16)7-12/h4-7,9,14H,8H2,1-3H3
InChIKeyPZTDKZHBBFEQFC-UHFFFAOYSA-N
XLogP3.83
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66073373
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106525631
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66147724
(1S)-3-amino-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837059
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 66147100
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106525633
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66069962
4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345504
3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde
CID 66354722
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111954
4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 79965293
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901695

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The IUPAC name of 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (CID 66071503) is 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The canonical SMILES for 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is CC(=O)C(c1nc(CSc2cccc(F)c2)no1)C(C)C.
What is the InChIKey of 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The InChIKey is PZTDKZHBBFEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-9(2)14(10(3)19)15-17-13(18-20-15)8-21-12-6-4-5-11(16)7-12/h4-7,9,14H,8H2,1-3H3.
What are the key properties of 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one has a molecular weight of 308.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is sourced from PubChem (CID 66071503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).