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

C7H7F5N2OS2 — CID 135170711

IUPAC5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole
SMILESCc1nc(SCCOC(F)(F)C(F)(F)F)ns1
InChIInChI=1S/C7H7F5N2OS2/c1-4-13-5(14-17-4)16-3-2-15-7(11,12)6(8,9)10/h2-3H2,1H3
InChIKeyIBBJQFBSISMMIP-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.11
Rot. Bonds5

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

5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole (PubChem CID 135170711) has the molecular formula C7H7F5N2OS2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole
PubChem CID135170711
Molecular FormulaC7H7F5N2OS2
Molecular Weight294.27 g/mol
Exact Mass293.99
IUPAC Name5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole
SMILESCc1nc(SCCOC(F)(F)C(F)(F)F)ns1
InChIInChI=1S/C7H7F5N2OS2/c1-4-13-5(14-17-4)16-3-2-15-7(11,12)6(8,9)10/h2-3H2,1H3
InChIKeyIBBJQFBSISMMIP-UHFFFAOYSA-N
XLogP3.11
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-thiadiazole
CID 135170697
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
5-Ethyl-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-thiadiazole
CID 155406623
3-(2-Methoxyethylsulfanyl)-5-methyl-1,2,4-thiadiazole
CID 135170700

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole?
The IUPAC name of 5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole (CID 135170711) is 5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole is Cc1nc(SCCOC(F)(F)C(F)(F)F)ns1.
What is the InChIKey of 5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole?
The InChIKey is IBBJQFBSISMMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5N2OS2/c1-4-13-5(14-17-4)16-3-2-15-7(11,12)6(8,9)10/h2-3H2,1H3.
What are the key properties of 5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole?
5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole has a molecular weight of 294.27 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(1,1,2,2,2-pentafluoroethoxy)ethylsulfanyl]-1,2,4-thiadiazole is sourced from PubChem (CID 135170711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).