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

C8H9F3N2OS — CID 105123294

IUPAC5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one
SMILESCc1nnsc1C(=O)CCCC(F)(F)F
InChIInChI=1S/C8H9F3N2OS/c1-5-7(15-13-12-5)6(14)3-2-4-8(9,10)11/h2-4H2,1H3
InChIKeyKTCYKGXVHGCYLS-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.76
Rot. Bonds4

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

5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one (PubChem CID 105123294) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one
PubChem CID105123294
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one
SMILESCc1nnsc1C(=O)CCCC(F)(F)F
InChIInChI=1S/C8H9F3N2OS/c1-5-7(15-13-12-5)6(14)3-2-4-8(9,10)11/h2-4H2,1H3
InChIKeyKTCYKGXVHGCYLS-UHFFFAOYSA-N
XLogP2.76
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.76
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-(4-methylthiadiazol-5-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one (CID 105123294) is 5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one is Cc1nnsc1C(=O)CCCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one?
The InChIKey is KTCYKGXVHGCYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c1-5-7(15-13-12-5)6(14)3-2-4-8(9,10)11/h2-4H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one?
5,5,5-trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one has a molecular weight of 238.23 g/mol, XLogP of 2.76, 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-(4-methylthiadiazol-5-yl)pentan-1-one is sourced from PubChem (CID 105123294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).