(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

C₁₇H₂₂O₂S — CID 115788211

About (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (PubChem CID 115788211) has the molecular formula C₁₇H₂₂O₂S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

• Compound Name: (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
• PubChem CID: 115788211
• Molecular Formula: C₁₇H₂₂O₂S
• Molecular Weight: 290.43 g/mol
• Exact Mass: 290.13
• IUPAC Name: (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
• SMILES: Cc1ccc(C(=O)C2CCOC3(CCSC3)C2)c(C)c1
• InChI: InChI=1S/C17H22O2S/c1-12-3-4-15(13(2)9-12)16(18)14-5-7-19-17(10-14)6-8-20-11-17/h3-4,9,14H,5-8,10-11H2,1-2H3
• InChIKey: PALIOGYWHIYJJE-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.43
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?

The IUPAC name of (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (CID 115788211) is (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

What is the SMILES notation for (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?

The canonical SMILES for (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is Cc1ccc(C(=O)C2CCOC3(CCSC3)C2)c(C)c1.

What is the InChIKey of (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?

The InChIKey is PALIOGYWHIYJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-12-3-4-15(13(2)9-12)16(18)14-5-7-19-17(10-14)6-8-20-11-17/h3-4,9,14H,5-8,10-11H2,1-2H3.

What are the key properties of (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?

(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 115788211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115788211 — identifiers, structure, computed properties (public domain)

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