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

C6H6ClF3N2O2S2 — CID 107305283

IUPAC5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESO=S(=O)(CCCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H6ClF3N2O2S2/c7-2-1-3-16(13,14)5-11-4(12-15-5)6(8,9)10/h1-3H2
InChIKeyJPXDSERYBQWJBO-UHFFFAOYSA-N
MW294.71 g/mol
LogP1.96
Rot. Bonds4

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

5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107305283) has the molecular formula C6H6ClF3N2O2S2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107305283
Molecular FormulaC6H6ClF3N2O2S2
Molecular Weight294.71 g/mol
Exact Mass293.95
IUPAC Name5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESO=S(=O)(CCCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H6ClF3N2O2S2/c7-2-1-3-16(13,14)5-11-4(12-15-5)6(8,9)10/h1-3H2
InChIKeyJPXDSERYBQWJBO-UHFFFAOYSA-N
XLogP1.96
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-chloropropylsulfonyl)-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-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107305283) is 5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is O=S(=O)(CCCCl)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is JPXDSERYBQWJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2O2S2/c7-2-1-3-16(13,14)5-11-4(12-15-5)6(8,9)10/h1-3H2.
What are the key properties of 5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 294.71 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107305283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).