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

C6H10N2S — CID 18736800

IUPAC3-tert-butyl-1,2,5-thiadiazole
SMILESCC(C)(C)c1cnsn1
InChIInChI=1S/C6H10N2S/c1-6(2,3)5-4-7-9-8-5/h4H,1-3H3
InChIKeyMXRZOGUMCDTCKZ-UHFFFAOYSA-N
MW142.23 g/mol
LogP1.84
Rot. Bonds

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

3-tert-butyl-1,2,5-thiadiazole (PubChem CID 18736800) has the molecular formula C6H10N2S and a molecular weight of 142.23 g/mol. Its IUPAC name is 3-tert-butyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-1,2,5-thiadiazole
PubChem CID18736800
Molecular FormulaC6H10N2S
Molecular Weight142.23 g/mol
Exact Mass142.06
IUPAC Name3-tert-butyl-1,2,5-thiadiazole
SMILESCC(C)(C)c1cnsn1
InChIInChI=1S/C6H10N2S/c1-6(2,3)5-4-7-9-8-5/h4H,1-3H3
InChIKeyMXRZOGUMCDTCKZ-UHFFFAOYSA-N
XLogP1.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2,5-thiadiazole?
The IUPAC name of 3-tert-butyl-1,2,5-thiadiazole (CID 18736800) is 3-tert-butyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-tert-butyl-1,2,5-thiadiazole?
The canonical SMILES for 3-tert-butyl-1,2,5-thiadiazole is CC(C)(C)c1cnsn1.
What is the InChIKey of 3-tert-butyl-1,2,5-thiadiazole?
The InChIKey is MXRZOGUMCDTCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S/c1-6(2,3)5-4-7-9-8-5/h4H,1-3H3.
What are the key properties of 3-tert-butyl-1,2,5-thiadiazole?
3-tert-butyl-1,2,5-thiadiazole has a molecular weight of 142.23 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,5-thiadiazole is sourced from PubChem (CID 18736800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).