1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C12H10F2N2O2S — CID 65143788

IUPAC1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(CSc2ccccc2)no1)C(F)F
InChIInChI=1S/C12H10F2N2O2S/c13-12(14)9(17)6-11-15-10(16-18-11)7-19-8-4-2-1-3-5-8/h1-5,12H,6-7H2
InChIKeyCVTJJKYCHMPYNR-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.74
Rot. Bonds6

About 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 65143788) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID65143788
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(CSc2ccccc2)no1)C(F)F
InChIInChI=1S/C12H10F2N2O2S/c13-12(14)9(17)6-11-15-10(16-18-11)7-19-8-4-2-1-3-5-8/h1-5,12H,6-7H2
InChIKeyCVTJJKYCHMPYNR-UHFFFAOYSA-N
XLogP2.74
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 65143788) is 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is O=C(Cc1nc(CSc2ccccc2)no1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is CVTJJKYCHMPYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c13-12(14)9(17)6-11-15-10(16-18-11)7-19-8-4-2-1-3-5-8/h1-5,12H,6-7H2.
What are the key properties of 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 284.29 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 65143788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).