7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C15H20F3NO4S — CID 155839865

About 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155839865) has the molecular formula C15H20F3NO4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155839865
• Molecular Formula: C15H20F3NO4S
• Molecular Weight: 367.39 g/mol
• Exact Mass: 367.11
• IUPAC Name: 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: COC1CSC2(C1)CN(Cc1ccc(C)o1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H19NO2S.C2HF3O2/c1-10-3-4-11(16-10)6-14-8-13(9-14)5-12(15-2)7-17-13;3-2(4,5)1(6)7/h3-4,12H,5-9H2,1-2H3;(H,6,7)
• InChIKey: VGKHZQMKJNFCIS-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.39
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155839865) is 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is COC1CSC2(C1)CN(Cc1ccc(C)o1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is VGKHZQMKJNFCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S.C2HF3O2/c1-10-3-4-11(16-10)6-14-8-13(9-14)5-12(15-2)7-17-13;3-2(4,5)1(6)7/h3-4,12H,5-9H2,1-2H3;(H,6,7).

What are the key properties of 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 367.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).