5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole

C6H6ClF3N2O2S2 — CID 107305284

IUPAC5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCC(CCl)S(=O)(=O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H6ClF3N2O2S2/c1-3(2-7)16(13,14)5-11-4(12-15-5)6(8,9)10/h3H,2H2,1H3
InChIKeyFSUWHVLIUZBJLS-UHFFFAOYSA-N
MW294.71 g/mol
LogP1.96
Rot. Bonds3

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

5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107305284) has the molecular formula C6H6ClF3N2O2S2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107305284
Molecular FormulaC6H6ClF3N2O2S2
Molecular Weight294.71 g/mol
Exact Mass293.95
IUPAC Name5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCC(CCl)S(=O)(=O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H6ClF3N2O2S2/c1-3(2-7)16(13,14)5-11-4(12-15-5)6(8,9)10/h3H,2H2,1H3
InChIKeyFSUWHVLIUZBJLS-UHFFFAOYSA-N
XLogP1.96
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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'}

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Related Compounds

5-Ethylsulfinyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 163588582
5-Ethylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 163871675
5-Propan-2-ylsulfinyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 163875250
5-(4-Chlorobutan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305277
5-(3-Chloropropylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305278
5-(1-Chloropropan-2-ylsulfanyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305279
5-(2-Chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305280
5-(3-Chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305281
5-(4-Chlorobutan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305282
5-(3-Chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305283
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride
CID 107305846
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride
CID 107305847

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107305284) is 5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is CC(CCl)S(=O)(=O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is FSUWHVLIUZBJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2O2S2/c1-3(2-7)16(13,14)5-11-4(12-15-5)6(8,9)10/h3H,2H2,1H3.
What are the key properties of 5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 294.71 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107305284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).