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

C8H9F3N2O2S2 — CID 107304564

IUPACmethyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N2O2S2/c1-4(5(14)15-2)3-16-7-12-6(13-17-7)8(9,10)11/h4H,3H2,1-2H3
InChIKeyWYHGEPMCBKPGPH-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.46
Rot. Bonds4

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

methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate (PubChem CID 107304564) has the molecular formula C8H9F3N2O2S2 and a molecular weight of 286.30 g/mol. Its IUPAC name is methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate
PubChem CID107304564
Molecular FormulaC8H9F3N2O2S2
Molecular Weight286.30 g/mol
Exact Mass286.01
IUPAC Namemethyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N2O2S2/c1-4(5(14)15-2)3-16-7-12-6(13-17-7)8(9,10)11/h4H,3H2,1-2H3
InChIKeyWYHGEPMCBKPGPH-UHFFFAOYSA-N
XLogP2.46
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate (CID 107304564) is methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate is COC(=O)C(C)CSc1nc(C(F)(F)F)ns1.
What is the InChIKey of methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate?
The InChIKey is WYHGEPMCBKPGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S2/c1-4(5(14)15-2)3-16-7-12-6(13-17-7)8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate?
methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate has a molecular weight of 286.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 107304564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).