2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid

C16H19F3N2O4S2 — CID 155861747

About 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155861747) has the molecular formula C16H19F3N2O4S2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155861747
• Molecular Formula: C16H19F3N2O4S2
• Molecular Weight: 424.47 g/mol
• Exact Mass: 424.07
• IUPAC Name: 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: CSCC(=O)N1CC2(CC(Oc3cccnc3)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H18N2O2S2.C2HF3O2/c1-19-8-13(17)16-9-14(10-16)5-12(7-20-14)18-11-3-2-4-15-6-11;3-2(4,5)1(6)7/h2-4,6,12H,5,7-10H2,1H3;(H,6,7)
• InChIKey: XLDCGAXFYPDMHP-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.47
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155861747) is 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid is CSCC(=O)N1CC2(CC(Oc3cccnc3)CS2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is XLDCGAXFYPDMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2.C2HF3O2/c1-19-8-13(17)16-9-14(10-16)5-12(7-20-14)18-11-3-2-4-15-6-11;3-2(4,5)1(6)7/h2-4,6,12H,5,7-10H2,1H3;(H,6,7).

What are the key properties of 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 424.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).