5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole

C5H4ClF3N2O2S2 — CID 107305280

IUPAC5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESO=S(=O)(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H4ClF3N2O2S2/c6-1-2-15(12,13)4-10-3(11-14-4)5(7,8)9/h1-2H2
InChIKeyOJFCTRXYECDPTG-UHFFFAOYSA-N
MW280.68 g/mol
LogP1.57
Rot. Bonds3

About 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole

5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107305280) has the molecular formula C5H4ClF3N2O2S2 and a molecular weight of 280.68 g/mol. Its IUPAC name is 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107305280
Molecular FormulaC5H4ClF3N2O2S2
Molecular Weight280.68 g/mol
Exact Mass279.94
IUPAC Name5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESO=S(=O)(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H4ClF3N2O2S2/c6-1-2-15(12,13)4-10-3(11-14-4)5(7,8)9/h1-2H2
InChIKeyOJFCTRXYECDPTG-UHFFFAOYSA-N
XLogP1.57
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107305280) is 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is O=S(=O)(CCCl)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is OJFCTRXYECDPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2O2S2/c6-1-2-15(12,13)4-10-3(11-14-4)5(7,8)9/h1-2H2.
What are the key properties of 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 280.68 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107305280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).