5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole

C12H22N2S — CID 130382748

IUPAC5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole
SMILESCC(C)CC(C)c1nsc(C(C)(C)C)n1
InChIInChI=1S/C12H22N2S/c1-8(2)7-9(3)10-13-11(15-14-10)12(4,5)6/h8-9H,7H2,1-6H3
InChIKeyDNJGYFIFSSPYHI-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.99
Rot. Bonds3

About 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole

5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole (PubChem CID 130382748) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole
PubChem CID130382748
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole
SMILESCC(C)CC(C)c1nsc(C(C)(C)C)n1
InChIInChI=1S/C12H22N2S/c1-8(2)7-9(3)10-13-11(15-14-10)12(4,5)6/h8-9H,7H2,1-6H3
InChIKeyDNJGYFIFSSPYHI-UHFFFAOYSA-N
XLogP3.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole (CID 130382748) is 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole is CC(C)CC(C)c1nsc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole?
The InChIKey is DNJGYFIFSSPYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-8(2)7-9(3)10-13-11(15-14-10)12(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole?
5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole has a molecular weight of 226.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-methylpentan-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 130382748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).