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

C6H6ClF3N2S2 — CID 107305278

IUPAC5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(SCCCCl)n1
InChIInChI=1S/C6H6ClF3N2S2/c7-2-1-3-13-5-11-4(12-14-5)6(8,9)10/h1-3H2
InChIKeyJUBKVGPLMCFBKY-UHFFFAOYSA-N
MW262.71 g/mol
LogP3.28
Rot. Bonds4

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

5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107305278) has the molecular formula C6H6ClF3N2S2 and a molecular weight of 262.71 g/mol. Its IUPAC name is 5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107305278
Molecular FormulaC6H6ClF3N2S2
Molecular Weight262.71 g/mol
Exact Mass261.96
IUPAC Name5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(SCCCCl)n1
InChIInChI=1S/C6H6ClF3N2S2/c7-2-1-3-13-5-11-4(12-14-5)6(8,9)10/h1-3H2
InChIKeyJUBKVGPLMCFBKY-UHFFFAOYSA-N
XLogP3.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107305278) is 5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(SCCCCl)n1.
What is the InChIKey of 5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is JUBKVGPLMCFBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2S2/c7-2-1-3-13-5-11-4(12-14-5)6(8,9)10/h1-3H2.
What are the key properties of 5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 262.71 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107305278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).