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

C7H9F3N2OS2 — CID 107305269

IUPAC2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol
SMILESCC(CO)CSc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9F3N2OS2/c1-4(2-13)3-14-6-11-5(12-15-6)7(8,9)10/h4,13H,2-3H2,1H3
InChIKeyWHIPKGFKWKXPQO-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.28
Rot. Bonds4

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

2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol (PubChem CID 107305269) has the molecular formula C7H9F3N2OS2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol
PubChem CID107305269
Molecular FormulaC7H9F3N2OS2
Molecular Weight258.29 g/mol
Exact Mass258.01
IUPAC Name2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol
SMILESCC(CO)CSc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9F3N2OS2/c1-4(2-13)3-14-6-11-5(12-15-6)7(8,9)10/h4,13H,2-3H2,1H3
InChIKeyWHIPKGFKWKXPQO-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol?
The IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol (CID 107305269) is 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol is CC(CO)CSc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol?
The InChIKey is WHIPKGFKWKXPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS2/c1-4(2-13)3-14-6-11-5(12-15-6)7(8,9)10/h4,13H,2-3H2,1H3.
What are the key properties of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol?
2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol has a molecular weight of 258.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 107305269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).