5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one

C7H7F3N2OS — CID 105123401

IUPAC5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1csnn1
InChIInChI=1S/C7H7F3N2OS/c8-7(9,10)3-1-2-6(13)5-4-14-12-11-5/h4H,1-3H2
InChIKeyCUNAMJMCAGRIRO-UHFFFAOYSA-N
MW224.21 g/mol
LogP2.45
Rot. Bonds4

About 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one

5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one (PubChem CID 105123401) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one
PubChem CID105123401
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1csnn1
InChIInChI=1S/C7H7F3N2OS/c8-7(9,10)3-1-2-6(13)5-4-14-12-11-5/h4H,1-3H2
InChIKeyCUNAMJMCAGRIRO-UHFFFAOYSA-N
XLogP2.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one (CID 105123401) is 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one is O=C(CCCC(F)(F)F)c1csnn1.
What is the InChIKey of 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one?
The InChIKey is CUNAMJMCAGRIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c8-7(9,10)3-1-2-6(13)5-4-14-12-11-5/h4H,1-3H2.
What are the key properties of 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one?
5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one has a molecular weight of 224.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(thiadiazol-4-yl)pentan-1-one is sourced from PubChem (CID 105123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).