5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane

C36H68N4S4 — CID 161153148

About 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane

5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane (PubChem CID 161153148) has the molecular formula C36H68N4S4 and a molecular weight of 689.26 g/mol. Its IUPAC name is 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane.

Molecular Properties

• Compound Name: 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane
• PubChem CID: 161153148
• Molecular Formula: C36H68N4S4
• Molecular Weight: 689.26 g/mol
• Exact Mass: 688.46
• IUPAC Name: 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane
• SMILES: CC.CC.CC.CC.[2H]c1ccsc1C(C)(C)C.[2H]c1cnsc1C(C)(C)C.[2H]c1ncsc1C(C)(C)C.[2H]c1nnsc1C(C)(C)C
• InChI: InChI=1S/C8H12S.2C7H11NS.C6H10N2S.4C2H6/c1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-5-8-9-6;1-6(2,3)5-4-7-8-9-5;4*1-2/h4-6H,1-3H3;2*4-5H,1-3H3;4H,1-3H3;4*1-2H3/i5D;3*4D
• InChIKey: UOYGHZKPDJNPRG-KVOOMVBCSA-N
• XLogP: 13.87
• TPSA: 51.56 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.26
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane?

The IUPAC name of 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane (CID 161153148) is 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane.

What is the SMILES notation for 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane?

The canonical SMILES for 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane is CC.CC.CC.CC.[2H]c1ccsc1C(C)(C)C.[2H]c1cnsc1C(C)(C)C.[2H]c1ncsc1C(C)(C)C.[2H]c1nnsc1C(C)(C)C.

What is the InChIKey of 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane?

The InChIKey is UOYGHZKPDJNPRG-KVOOMVBCSA-N. The full InChI is InChI=1S/C8H12S.2C7H11NS.C6H10N2S.4C2H6/c1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-5-8-9-6;1-6(2,3)5-4-7-8-9-5;4*1-2/h4-6H,1-3H3;2*4-5H,1-3H3;4H,1-3H3;4*1-2H3/i5D;3*4D;;;;.

What are the key properties of 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane?

5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane has a molecular weight of 689.26 g/mol, XLogP of 13.87, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-4-deuteriothiadiazole;5-tert-butyl-4-deuterio-1,2-thiazole;5-tert-butyl-4-deuterio-1,3-thiazole;2-tert-butyl-3-deuteriothiophene;ethane is sourced from PubChem (CID 161153148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).