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

C6H5Cl3N2OS — CID 12955464

IUPAC1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C6H5Cl3N2OS/c1-3(12)2-4-10-5(11-13-4)6(7,8)9/h2H2,1H3
InChIKeyIESWNMLNIKLFIO-UHFFFAOYSA-N
MW259.55 g/mol
LogP2.50
Rot. Bonds2

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

1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one (PubChem CID 12955464) has the molecular formula C6H5Cl3N2OS and a molecular weight of 259.55 g/mol. Its IUPAC name is 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one
PubChem CID12955464
Molecular FormulaC6H5Cl3N2OS
Molecular Weight259.55 g/mol
Exact Mass257.92
IUPAC Name1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C6H5Cl3N2OS/c1-3(12)2-4-10-5(11-13-4)6(7,8)9/h2H2,1H3
InChIKeyIESWNMLNIKLFIO-UHFFFAOYSA-N
XLogP2.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.55
LogP ≤ 52.50
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 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one?
The IUPAC name of 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one (CID 12955464) is 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one is CC(=O)Cc1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one?
The InChIKey is IESWNMLNIKLFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3N2OS/c1-3(12)2-4-10-5(11-13-4)6(7,8)9/h2H2,1H3.
What are the key properties of 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one?
1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one has a molecular weight of 259.55 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one is sourced from PubChem (CID 12955464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).