3-tert-butyl-5-chloro-1,2,4-thiadiazole

C6H9ClN2S — CID 13193083

IUPAC3-tert-butyl-5-chloro-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(Cl)n1
InChIInChI=1S/C6H9ClN2S/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3
InChIKeyUYKIHTIBSFJBND-UHFFFAOYSA-N
MW176.67 g/mol
LogP2.49
Rot. Bonds

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

3-tert-butyl-5-chloro-1,2,4-thiadiazole (PubChem CID 13193083) has the molecular formula C6H9ClN2S and a molecular weight of 176.67 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1,2,4-thiadiazole
PubChem CID13193083
Molecular FormulaC6H9ClN2S
Molecular Weight176.67 g/mol
Exact Mass176.02
IUPAC Name3-tert-butyl-5-chloro-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(Cl)n1
InChIInChI=1S/C6H9ClN2S/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3
InChIKeyUYKIHTIBSFJBND-UHFFFAOYSA-N
XLogP2.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Chloro-3-ethyl-1,2,4-thiadiazole
CID 14763517
3-Tert-butyl-5-(chloromethyl)-1,2,4-thiadiazole
CID 57736306
3,5-Ditert-butyl-1,2,4-thiadiazole
CID 12846881
3-Tert-butyl-1,2,4-thiadiazol-5-amine
CID 21688990
3-Ethyl-5-fluoro-1,2,4-thiadiazole
CID 123276911
3-Tert-butyl-5-fluoro-1,2,4-thiadiazole
CID 146378287
5-Chloro-3-(propan-2-yl)-1,2,4-thiadiazole
CID 12874683
5-Chloro-3-propyl-1,2,4-thiadiazole
CID 14763518
5-Chloro-3-cyclopropyl-1,2,4-thiadiazole
CID 20079385
5-Chloro-3-(1-methylcyclopropyl)-1,2,4-thiadiazol
CID 46183294
3-Butyl-5-chloro-1,2,4-thiadiazole
CID 46318438
5-Chloro-3-(2,2-dimethylpropyl)-1,2,4-thiadiazole
CID 57742931

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-chloro-1,2,4-thiadiazole (CID 13193083) is 3-tert-butyl-5-chloro-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-chloro-1,2,4-thiadiazole is CC(C)(C)c1nsc(Cl)n1.
What is the InChIKey of 3-tert-butyl-5-chloro-1,2,4-thiadiazole?
The InChIKey is UYKIHTIBSFJBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-1,2,4-thiadiazole?
3-tert-butyl-5-chloro-1,2,4-thiadiazole has a molecular weight of 176.67 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1,2,4-thiadiazole is sourced from PubChem (CID 13193083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).