5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole

C6H3F3N2S2 — CID 158561502

IUPAC5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole
SMILESCc1nc(SC#CC(F)(F)F)ns1
InChIInChI=1S/C6H3F3N2S2/c1-4-10-5(11-13-4)12-3-2-6(7,8)9/h1H3
InChIKeyHQYFABALGUGKLW-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.46
Rot. Bonds1

About 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole

5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole (PubChem CID 158561502) has the molecular formula C6H3F3N2S2 and a molecular weight of 224.23 g/mol. Its IUPAC name is 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole
PubChem CID158561502
Molecular FormulaC6H3F3N2S2
Molecular Weight224.23 g/mol
Exact Mass223.97
IUPAC Name5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole
SMILESCc1nc(SC#CC(F)(F)F)ns1
InChIInChI=1S/C6H3F3N2S2/c1-4-10-5(11-13-4)12-3-2-6(7,8)9/h1H3
InChIKeyHQYFABALGUGKLW-UHFFFAOYSA-N
XLogP2.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-3-(trifluoromethylsulfanyl)-1,2,4-thiadiazole
CID 118466185
5-Methyl-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-thiadiazole
CID 135170698
5-Methyl-3-[2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethylsulfanyl]-1,2,4-thiadiazole
CID 135170707

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole?
The IUPAC name of 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole (CID 158561502) is 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole is Cc1nc(SC#CC(F)(F)F)ns1.
What is the InChIKey of 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole?
The InChIKey is HQYFABALGUGKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2S2/c1-4-10-5(11-13-4)12-3-2-6(7,8)9/h1H3.
What are the key properties of 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole?
5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole has a molecular weight of 224.23 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3,3,3-trifluoroprop-1-ynylsulfanyl)-1,2,4-thiadiazole is sourced from PubChem (CID 158561502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).