5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole

C7H8ClF3N2O2S2 — CID 107305281

IUPAC5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCC(CCl)CS(=O)(=O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8ClF3N2O2S2/c1-4(2-8)3-17(14,15)6-12-5(13-16-6)7(9,10)11/h4H,2-3H2,1H3
InChIKeyIFZPABKJDWAHNX-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.21
Rot. Bonds4

About 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole

5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107305281) has the molecular formula C7H8ClF3N2O2S2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107305281
Molecular FormulaC7H8ClF3N2O2S2
Molecular Weight308.73 g/mol
Exact Mass307.97
IUPAC Name5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCC(CCl)CS(=O)(=O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8ClF3N2O2S2/c1-4(2-8)3-17(14,15)6-12-5(13-16-6)7(9,10)11/h4H,2-3H2,1H3
InChIKeyIFZPABKJDWAHNX-UHFFFAOYSA-N
XLogP2.21
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107305281) is 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole is CC(CCl)CS(=O)(=O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is IFZPABKJDWAHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O2S2/c1-4(2-8)3-17(14,15)6-12-5(13-16-6)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 308.73 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107305281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).