4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one

C6H5F3N2OS — CID 105106886

IUPAC4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1csnn1
InChIInChI=1S/C6H5F3N2OS/c7-6(8,9)2-1-5(12)4-3-13-11-10-4/h3H,1-2H2
InChIKeyXVWCXHDVJIJJIT-UHFFFAOYSA-N
MW210.18 g/mol
LogP2.06
Rot. Bonds3

About 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one

4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one (PubChem CID 105106886) has the molecular formula C6H5F3N2OS and a molecular weight of 210.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one
PubChem CID105106886
Molecular FormulaC6H5F3N2OS
Molecular Weight210.18 g/mol
Exact Mass210.01
IUPAC Name4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1csnn1
InChIInChI=1S/C6H5F3N2OS/c7-6(8,9)2-1-5(12)4-3-13-11-10-4/h3H,1-2H2
InChIKeyXVWCXHDVJIJJIT-UHFFFAOYSA-N
XLogP2.06
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one (CID 105106886) is 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one is O=C(CCC(F)(F)F)c1csnn1.
What is the InChIKey of 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one?
The InChIKey is XVWCXHDVJIJJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2OS/c7-6(8,9)2-1-5(12)4-3-13-11-10-4/h3H,1-2H2.
What are the key properties of 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one?
4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one has a molecular weight of 210.18 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(thiadiazol-4-yl)butan-1-one is sourced from PubChem (CID 105106886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).