3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol

C7H9F3N2OS2 — CID 107305270

IUPAC3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9F3N2OS2/c1-4(2-3-13)14-6-11-5(12-15-6)7(8,9)10/h4,13H,2-3H2,1H3
InChIKeyZAXNJNCUFWJPNG-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.42
Rot. Bonds4

About 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol

3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol (PubChem CID 107305270) has the molecular formula C7H9F3N2OS2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol
PubChem CID107305270
Molecular FormulaC7H9F3N2OS2
Molecular Weight258.29 g/mol
Exact Mass258.01
IUPAC Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9F3N2OS2/c1-4(2-3-13)14-6-11-5(12-15-6)7(8,9)10/h4,13H,2-3H2,1H3
InChIKeyZAXNJNCUFWJPNG-UHFFFAOYSA-N
XLogP2.42
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol?
The IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol (CID 107305270) is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol?
The canonical SMILES for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol is CC(CCO)Sc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol?
The InChIKey is ZAXNJNCUFWJPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS2/c1-4(2-3-13)14-6-11-5(12-15-6)7(8,9)10/h4,13H,2-3H2,1H3.
What are the key properties of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol?
3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol has a molecular weight of 258.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butan-1-ol is sourced from PubChem (CID 107305270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).