3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol

C6H7F3N2O2S2 — CID 114449827

IUPAC3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
SMILESOCC(O)CSc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H7F3N2O2S2/c7-6(8,9)4-10-11-5(15-4)14-2-3(13)1-12/h3,12-13H,1-2H2
InChIKeyCMYQWYZCBLFMDK-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.00
Rot. Bonds4

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

3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol (PubChem CID 114449827) has the molecular formula C6H7F3N2O2S2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
PubChem CID114449827
Molecular FormulaC6H7F3N2O2S2
Molecular Weight260.26 g/mol
Exact Mass259.99
IUPAC Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
SMILESOCC(O)CSc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H7F3N2O2S2/c7-6(8,9)4-10-11-5(15-4)14-2-3(13)1-12/h3,12-13H,1-2H2
InChIKeyCMYQWYZCBLFMDK-UHFFFAOYSA-N
XLogP1.00
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol (CID 114449827) is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol is OCC(O)CSc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol?
The InChIKey is CMYQWYZCBLFMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O2S2/c7-6(8,9)4-10-11-5(15-4)14-2-3(13)1-12/h3,12-13H,1-2H2.
What are the key properties of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol?
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol has a molecular weight of 260.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 114449827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).