1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one

C8H9F3N2OS — CID 105106889

IUPAC1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one
SMILESCCc1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C8H9F3N2OS/c1-2-5-7(15-13-12-5)6(14)3-4-8(9,10)11/h2-4H2,1H3
InChIKeyOGKNRSKQTBJKBS-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.63
Rot. Bonds4

About 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one

1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 105106889) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one
PubChem CID105106889
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one
SMILESCCc1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C8H9F3N2OS/c1-2-5-7(15-13-12-5)6(14)3-4-8(9,10)11/h2-4H2,1H3
InChIKeyOGKNRSKQTBJKBS-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-ethylthiadiazole-5-carbonyl chloride
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2-[(4-ethylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
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tert-butylazanium;4-ethylthiadiazole-5-carboxylate
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1-(4-ethylthiadiazol-5-yl)-3-(oxolan-2-yl)propan-1-one
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1-(4-ethylthiadiazol-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 105110386
1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one
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1-(4-ethylthiadiazol-5-yl)-2-thiophen-3-ylethanone
CID 105091135
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CID 105092076
N-ethyl-1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-amine
CID 105156470

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one (CID 105106889) is 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one is CCc1nnsc1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is OGKNRSKQTBJKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c1-2-5-7(15-13-12-5)6(14)3-4-8(9,10)11/h2-4H2,1H3.
What are the key properties of 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one?
1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 238.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 105106889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).