1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one

C8H8F2N2O2S — CID 154408014

IUPAC1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one
SMILESCCCC(=O)c1snnc1C(=O)C(F)F
InChIInChI=1S/C8H8F2N2O2S/c1-2-3-4(13)7-5(11-12-15-7)6(14)8(9)10/h8H,2-3H2,1H3
InChIKeyQYZKIRGEWUGEQZ-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.97
Rot. Bonds5

About 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one

1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one (PubChem CID 154408014) has the molecular formula C8H8F2N2O2S and a molecular weight of 234.23 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one
PubChem CID154408014
Molecular FormulaC8H8F2N2O2S
Molecular Weight234.23 g/mol
Exact Mass234.03
IUPAC Name1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one
SMILESCCCC(=O)c1snnc1C(=O)C(F)F
InChIInChI=1S/C8H8F2N2O2S/c1-2-3-4(13)7-5(11-12-15-7)6(14)8(9)10/h8H,2-3H2,1H3
InChIKeyQYZKIRGEWUGEQZ-UHFFFAOYSA-N
XLogP1.97
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one?
The IUPAC name of 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one (CID 154408014) is 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one?
The canonical SMILES for 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one is CCCC(=O)c1snnc1C(=O)C(F)F.
What is the InChIKey of 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one?
The InChIKey is QYZKIRGEWUGEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O2S/c1-2-3-4(13)7-5(11-12-15-7)6(14)8(9)10/h8H,2-3H2,1H3.
What are the key properties of 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one?
1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one has a molecular weight of 234.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroacetyl)thiadiazol-5-yl]butan-1-one is sourced from PubChem (CID 154408014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).