ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

C14H17F3N2O6S3 — CID 130300271

IUPACethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(COc2nsc(SC)n2)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O6S3/c1-3-23-10(20)13(8-24-11-18-12(26-2)27-19-11)6-4-9(5-7-13)25-28(21,22)14(15,16)17/h4H,3,5-8H2,1-2H3
InChIKeyFOJIZFBZKMTEQC-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.12
Rot. Bonds8

About ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 130300271) has the molecular formula C14H17F3N2O6S3 and a molecular weight of 462.49 g/mol. Its IUPAC name is ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID130300271
Molecular FormulaC14H17F3N2O6S3
Molecular Weight462.49 g/mol
Exact Mass462.02
IUPAC Nameethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(COc2nsc(SC)n2)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O6S3/c1-3-23-10(20)13(8-24-11-18-12(26-2)27-19-11)6-4-9(5-7-13)25-28(21,22)14(15,16)17/h4H,3,5-8H2,1-2H3
InChIKeyFOJIZFBZKMTEQC-UHFFFAOYSA-N
XLogP3.12
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 130300271) is ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1(COc2nsc(SC)n2)CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is FOJIZFBZKMTEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O6S3/c1-3-23-10(20)13(8-24-11-18-12(26-2)27-19-11)6-4-9(5-7-13)25-28(21,22)14(15,16)17/h4H,3,5-8H2,1-2H3.
What are the key properties of ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 462.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 130300271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).