3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole

C6H9IN2OS2 — CID 89317851

IUPAC3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole
SMILESCCOCSc1nsc(CI)n1
InChIInChI=1S/C6H9IN2OS2/c1-2-10-4-11-6-8-5(3-7)12-9-6/h2-4H2,1H3
InChIKeyMUDNTZQYFWXXGE-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.56
Rot. Bonds5

About 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole

3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole (PubChem CID 89317851) has the molecular formula C6H9IN2OS2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole
PubChem CID89317851
Molecular FormulaC6H9IN2OS2
Molecular Weight316.19 g/mol
Exact Mass315.92
IUPAC Name3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole
SMILESCCOCSc1nsc(CI)n1
InChIInChI=1S/C6H9IN2OS2/c1-2-10-4-11-6-8-5(3-7)12-9-6/h2-4H2,1H3
InChIKeyMUDNTZQYFWXXGE-UHFFFAOYSA-N
XLogP2.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole (CID 89317851) is 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole is CCOCSc1nsc(CI)n1.
What is the InChIKey of 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole?
The InChIKey is MUDNTZQYFWXXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2OS2/c1-2-10-4-11-6-8-5(3-7)12-9-6/h2-4H2,1H3.
What are the key properties of 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole?
3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole has a molecular weight of 316.19 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethylsulfanyl)-5-(iodomethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 89317851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).