2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole

C7H9F3N2S — CID 145124517

IUPAC2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCC(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N2S/c1-3-4(2)5-11-12-6(13-5)7(8,9)10/h4H,3H2,1-2H3
InChIKeyGWTHNSIGBQINDE-UHFFFAOYSA-N
MW210.22 g/mol
LogP3.07
Rot. Bonds2

About 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole

2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 145124517) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID145124517
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCC(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N2S/c1-3-4(2)5-11-12-6(13-5)7(8,9)10/h4H,3H2,1-2H3
InChIKeyGWTHNSIGBQINDE-UHFFFAOYSA-N
XLogP3.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 145124517) is 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole is CCC(C)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is GWTHNSIGBQINDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-3-4(2)5-11-12-6(13-5)7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 210.22 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 145124517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).