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

C8H11F3N2S3 — CID 71004644

IUPAC2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole
SMILESCc1nnc(C(C)SCCSC(F)(F)F)s1
InChIInChI=1S/C8H11F3N2S3/c1-5(7-13-12-6(2)16-7)14-3-4-15-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyMEPXVTSOOKMMAB-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.89
Rot. Bonds5

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

2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole (PubChem CID 71004644) has the molecular formula C8H11F3N2S3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole
PubChem CID71004644
Molecular FormulaC8H11F3N2S3
Molecular Weight288.39 g/mol
Exact Mass288.00
IUPAC Name2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole
SMILESCc1nnc(C(C)SCCSC(F)(F)F)s1
InChIInChI=1S/C8H11F3N2S3/c1-5(7-13-12-6(2)16-7)14-3-4-15-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyMEPXVTSOOKMMAB-UHFFFAOYSA-N
XLogP3.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.89
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-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole (CID 71004644) is 2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole is Cc1nnc(C(C)SCCSC(F)(F)F)s1.
What is the InChIKey of 2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole?
The InChIKey is MEPXVTSOOKMMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S3/c1-5(7-13-12-6(2)16-7)14-3-4-15-8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of 2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole?
2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole has a molecular weight of 288.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[2-(trifluoromethylsulfanyl)ethylsulfanyl]ethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 71004644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).