tert-butyl 4-tert-butylthiadiazole-5-carboxylate

C11H18N2O2S — CID 65210308

IUPACtert-butyl 4-tert-butylthiadiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C11H18N2O2S/c1-10(2,3)8-7(16-13-12-8)9(14)15-11(4,5)6/h1-6H3
InChIKeyJVHDALHBIKWTAS-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl 4-tert-butylthiadiazole-5-carboxylate

tert-butyl 4-tert-butylthiadiazole-5-carboxylate (PubChem CID 65210308) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is tert-butyl 4-tert-butylthiadiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-tert-butylthiadiazole-5-carboxylate
PubChem CID65210308
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nametert-butyl 4-tert-butylthiadiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C11H18N2O2S/c1-10(2,3)8-7(16-13-12-8)9(14)15-11(4,5)6/h1-6H3
InChIKeyJVHDALHBIKWTAS-UHFFFAOYSA-N
XLogP2.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-tert-butylthiadiazole-5-carboxylate?
The IUPAC name of tert-butyl 4-tert-butylthiadiazole-5-carboxylate (CID 65210308) is tert-butyl 4-tert-butylthiadiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-tert-butylthiadiazole-5-carboxylate?
The canonical SMILES for tert-butyl 4-tert-butylthiadiazole-5-carboxylate is CC(C)(C)OC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of tert-butyl 4-tert-butylthiadiazole-5-carboxylate?
The InChIKey is JVHDALHBIKWTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-10(2,3)8-7(16-13-12-8)9(14)15-11(4,5)6/h1-6H3.
What are the key properties of tert-butyl 4-tert-butylthiadiazole-5-carboxylate?
tert-butyl 4-tert-butylthiadiazole-5-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-tert-butylthiadiazole-5-carboxylate is sourced from PubChem (CID 65210308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).