3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one

C8H9Cl3N2OS — CID 57252762

IUPAC3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one
SMILESCC(C)CC(=O)c1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C8H9Cl3N2OS/c1-4(2)3-5(14)6-12-7(13-15-6)8(9,10)11/h4H,3H2,1-2H3
InChIKeyJHYMUBKTSQPSJC-UHFFFAOYSA-N
MW287.60 g/mol
LogP3.59
Rot. Bonds3

About 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one

3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one (PubChem CID 57252762) has the molecular formula C8H9Cl3N2OS and a molecular weight of 287.60 g/mol. Its IUPAC name is 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one
PubChem CID57252762
Molecular FormulaC8H9Cl3N2OS
Molecular Weight287.60 g/mol
Exact Mass285.95
IUPAC Name3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one
SMILESCC(C)CC(=O)c1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C8H9Cl3N2OS/c1-4(2)3-5(14)6-12-7(13-15-6)8(9,10)11/h4H,3H2,1-2H3
InChIKeyJHYMUBKTSQPSJC-UHFFFAOYSA-N
XLogP3.59
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one (CID 57252762) is 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one is CC(C)CC(=O)c1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one?
The InChIKey is JHYMUBKTSQPSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3N2OS/c1-4(2)3-5(14)6-12-7(13-15-6)8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one?
3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one has a molecular weight of 287.60 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one is sourced from PubChem (CID 57252762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).