5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole

C7H10N2O2S2 — CID 21052344

IUPAC5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole
SMILESC=C(CSc1nsc(C)n1)OOC
InChIInChI=1S/C7H10N2O2S2/c1-5(11-10-3)4-12-7-8-6(2)13-9-7/h1,4H2,2-3H3
InChIKeyZHZICENSHOIBEW-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.03
Rot. Bonds5

About 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole

5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole (PubChem CID 21052344) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole
PubChem CID21052344
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole
SMILESC=C(CSc1nsc(C)n1)OOC
InChIInChI=1S/C7H10N2O2S2/c1-5(11-10-3)4-12-7-8-6(2)13-9-7/h1,4H2,2-3H3
InChIKeyZHZICENSHOIBEW-UHFFFAOYSA-N
XLogP2.03
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole?
The IUPAC name of 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole (CID 21052344) is 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole is C=C(CSc1nsc(C)n1)OOC.
What is the InChIKey of 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole?
The InChIKey is ZHZICENSHOIBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c1-5(11-10-3)4-12-7-8-6(2)13-9-7/h1,4H2,2-3H3.
What are the key properties of 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole?
5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole has a molecular weight of 218.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylperoxyprop-2-enylsulfanyl)-1,2,4-thiadiazole is sourced from PubChem (CID 21052344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).