2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole

C8H8F6N2S3 — CID 87289392

IUPAC2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole
SMILESCC(SCCSC(F)(F)F)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F6N2S3/c1-4(17-2-3-18-8(12,13)14)5-15-16-6(19-5)7(9,10)11/h4H,2-3H2,1H3
InChIKeyFZRSKTFOMNBLSH-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.60
Rot. Bonds5

About 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole

2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole (PubChem CID 87289392) has the molecular formula C8H8F6N2S3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole
PubChem CID87289392
Molecular FormulaC8H8F6N2S3
Molecular Weight342.36 g/mol
Exact Mass341.98
IUPAC Name2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole
SMILESCC(SCCSC(F)(F)F)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F6N2S3/c1-4(17-2-3-18-8(12,13)14)5-15-16-6(19-5)7(9,10)11/h4H,2-3H2,1H3
InChIKeyFZRSKTFOMNBLSH-UHFFFAOYSA-N
XLogP4.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole (CID 87289392) is 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole is CC(SCCSC(F)(F)F)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole?
The InChIKey is FZRSKTFOMNBLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6N2S3/c1-4(17-2-3-18-8(12,13)14)5-15-16-6(19-5)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole?
2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole has a molecular weight of 342.36 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 87289392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).