8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane

C₁₃H₂₁N₃O₂S₃ — CID 155542317

About 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane

8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane (PubChem CID 155542317) has the molecular formula C₁₃H₂₁N₃O₂S₃ and a molecular weight of 347.53 g/mol. Its IUPAC name is 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane
• PubChem CID: 155542317
• Molecular Formula: C₁₃H₂₁N₃O₂S₃
• Molecular Weight: 347.53 g/mol
• Exact Mass: 347.08
• IUPAC Name: 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane
• SMILES: Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)SCCS2
• InChI: InChI=1S/C13H21N3O2S3/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
• InChIKey: OSJRDOAOFXFCHJ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.53
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane?

The IUPAC name of 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane (CID 155542317) is 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane.

What is the SMILES notation for 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane?

The canonical SMILES for 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)SCCS2.

What is the InChIKey of 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane?

The InChIKey is OSJRDOAOFXFCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S3/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3.

What are the key properties of 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane?

8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane has a molecular weight of 347.53 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dithia-8-azaspiro[4.5]decane is sourced from PubChem (CID 155542317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155542317 — identifiers, structure, computed properties (public domain)

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