5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole

C7H8ClF3N2S2 — CID 107305277

IUPAC5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCC(CCCl)Sc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8ClF3N2S2/c1-4(2-3-8)14-6-12-5(13-15-6)7(9,10)11/h4H,2-3H2,1H3
InChIKeyNOEZGCJWVNKQHF-UHFFFAOYSA-N
MW276.74 g/mol
LogP3.67
Rot. Bonds4

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

5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107305277) has the molecular formula C7H8ClF3N2S2 and a molecular weight of 276.74 g/mol. Its IUPAC name is 5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107305277
Molecular FormulaC7H8ClF3N2S2
Molecular Weight276.74 g/mol
Exact Mass275.98
IUPAC Name5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCC(CCCl)Sc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8ClF3N2S2/c1-4(2-3-8)14-6-12-5(13-15-6)7(9,10)11/h4H,2-3H2,1H3
InChIKeyNOEZGCJWVNKQHF-UHFFFAOYSA-N
XLogP3.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 53.67
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 5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107305277) is 5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is CC(CCCl)Sc1nc(C(F)(F)F)ns1.
What is the InChIKey of 5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is NOEZGCJWVNKQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2S2/c1-4(2-3-8)14-6-12-5(13-15-6)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 276.74 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107305277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).