3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole

C13H15ClN2O2S — CID 63505790

IUPAC3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole
SMILESCOc1ccc(Oc2nsnc2Cl)c(C(C)(C)C)c1
InChIInChI=1S/C13H15ClN2O2S/c1-13(2,3)9-7-8(17-4)5-6-10(9)18-12-11(14)15-19-16-12/h5-7H,1-4H3
InChIKeyWFNRSEJTOXGTHP-UHFFFAOYSA-N
MW298.80 g/mol
LogP4.29
Rot. Bonds3

About 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole

3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole (PubChem CID 63505790) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole
PubChem CID63505790
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole
SMILESCOc1ccc(Oc2nsnc2Cl)c(C(C)(C)C)c1
InChIInChI=1S/C13H15ClN2O2S/c1-13(2,3)9-7-8(17-4)5-6-10(9)18-12-11(14)15-19-16-12/h5-7H,1-4H3
InChIKeyWFNRSEJTOXGTHP-UHFFFAOYSA-N
XLogP4.29
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole (CID 63505790) is 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole is COc1ccc(Oc2nsnc2Cl)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole?
The InChIKey is WFNRSEJTOXGTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-13(2,3)9-7-8(17-4)5-6-10(9)18-12-11(14)15-19-16-12/h5-7H,1-4H3.
What are the key properties of 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole?
3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole has a molecular weight of 298.80 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-methoxyphenoxy)-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 63505790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).