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

C7H8F2N2O2S — CID 63344687

IUPAC1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCSCc1noc(CC(=O)C(F)F)n1
InChIInChI=1S/C7H8F2N2O2S/c1-14-3-5-10-6(13-11-5)2-4(12)7(8)9/h7H,2-3H2,1H3
InChIKeyZAEXEDAKYCCFON-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.31
Rot. Bonds5

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

1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63344687) has the molecular formula C7H8F2N2O2S and a molecular weight of 222.22 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63344687
Molecular FormulaC7H8F2N2O2S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Name1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCSCc1noc(CC(=O)C(F)F)n1
InChIInChI=1S/C7H8F2N2O2S/c1-14-3-5-10-6(13-11-5)2-4(12)7(8)9/h7H,2-3H2,1H3
InChIKeyZAEXEDAKYCCFON-UHFFFAOYSA-N
XLogP1.31
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65140245
3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65144227
1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345472
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 62691705
4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346150
1,1,1-trifluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63346056
1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62694731
N,N-dimethyl-2-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanamide
CID 91843160
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65134331
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
CID 79412961
5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 62694108

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63344687) is 1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is CSCc1noc(CC(=O)C(F)F)n1.
What is the InChIKey of 1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is ZAEXEDAKYCCFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2S/c1-14-3-5-10-6(13-11-5)2-4(12)7(8)9/h7H,2-3H2,1H3.
What are the key properties of 1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 222.22 g/mol, XLogP of 1.31, 5 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-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63344687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).