5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one

C10H13F3N2OS — CID 105123403

IUPAC5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one
SMILESCC(C)c1nnsc1C(=O)CCCC(F)(F)F
InChIInChI=1S/C10H13F3N2OS/c1-6(2)8-9(17-15-14-8)7(16)4-3-5-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyITVPXYHWUPJDIJ-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.58
Rot. Bonds5

About 5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one

5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one (PubChem CID 105123403) has the molecular formula C10H13F3N2OS and a molecular weight of 266.29 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one
PubChem CID105123403
Molecular FormulaC10H13F3N2OS
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one
SMILESCC(C)c1nnsc1C(=O)CCCC(F)(F)F
InChIInChI=1S/C10H13F3N2OS/c1-6(2)8-9(17-15-14-8)7(16)4-3-5-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyITVPXYHWUPJDIJ-UHFFFAOYSA-N
XLogP3.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.58
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-propan-2-ylthiadiazol-5-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one (CID 105123403) is 5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one is CC(C)c1nnsc1C(=O)CCCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one?
The InChIKey is ITVPXYHWUPJDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2OS/c1-6(2)8-9(17-15-14-8)7(16)4-3-5-10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one?
5,5,5-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one has a molecular weight of 266.29 g/mol, XLogP of 3.58, 5 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-propan-2-ylthiadiazol-5-yl)pentan-1-one is sourced from PubChem (CID 105123403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).