2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole

C11H9F3N2O2S4 — CID 51114214

IUPAC2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2)s1
InChIInChI=1S/C11H9F3N2O2S4/c1-2-19-9-15-16-10(21-9)20-7-3-5-8(6-4-7)22(17,18)11(12,13)14/h3-6H,2H2,1H3
InChIKeyJEJAJIKXMXJTKT-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.09
Rot. Bonds5

About 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole

2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole (PubChem CID 51114214) has the molecular formula C11H9F3N2O2S4 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
PubChem CID51114214
Molecular FormulaC11H9F3N2O2S4
Molecular Weight386.47 g/mol
Exact Mass385.95
IUPAC Name2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2)s1
InChIInChI=1S/C11H9F3N2O2S4/c1-2-19-9-15-16-10(21-9)20-7-3-5-8(6-4-7)22(17,18)11(12,13)14/h3-6H,2H2,1H3
InChIKeyJEJAJIKXMXJTKT-UHFFFAOYSA-N
XLogP4.09
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole (CID 51114214) is 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole is CCSc1nnc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2)s1.
What is the InChIKey of 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole?
The InChIKey is JEJAJIKXMXJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S4/c1-2-19-9-15-16-10(21-9)20-7-3-5-8(6-4-7)22(17,18)11(12,13)14/h3-6H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole?
2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole has a molecular weight of 386.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 51114214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).