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

C7H9F3N2OS2 — CID 104985835

IUPAC3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N2OS2/c1-3(13)4(2)14-6-12-11-5(15-6)7(8,9)10/h3-4,13H,1-2H3
InChIKeyWQLMLBXETIVOEA-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.42
Rot. Bonds3

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

3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol (PubChem CID 104985835) has the molecular formula C7H9F3N2OS2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol
PubChem CID104985835
Molecular FormulaC7H9F3N2OS2
Molecular Weight258.29 g/mol
Exact Mass258.01
IUPAC Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N2OS2/c1-3(13)4(2)14-6-12-11-5(15-6)7(8,9)10/h3-4,13H,1-2H3
InChIKeyWQLMLBXETIVOEA-UHFFFAOYSA-N
XLogP2.42
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol?
The IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol (CID 104985835) is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol is CC(O)C(C)Sc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol?
The InChIKey is WQLMLBXETIVOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS2/c1-3(13)4(2)14-6-12-11-5(15-6)7(8,9)10/h3-4,13H,1-2H3.
What are the key properties of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol?
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol has a molecular weight of 258.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-ol is sourced from PubChem (CID 104985835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).