(2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile

C29H46N2O2SSi — CID 177419848

About (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile

(2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile (PubChem CID 177419848) has the molecular formula C29H46N2O2SSi and a molecular weight of 514.85 g/mol. Its IUPAC name is (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile
• PubChem CID: 177419848
• Molecular Formula: C29H46N2O2SSi
• Molecular Weight: 514.85 g/mol
• Exact Mass: 514.30
• IUPAC Name: (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile
• SMILES: Cc1ccc(S(=O)(=O)N2C(C)C(C)/C(=C(\C#N)[Si](C(C)C)(C(C)C)C(C)C)C23CCCCC3)cc1
• InChI: InChI=1S/C29H46N2O2SSi/c1-20(2)35(21(3)4,22(5)6)27(19-30)28-24(8)25(9)31(29(28)17-11-10-12-18-29)34(32,33)26-15-13-23(7)14-16-26/h13-16,20-22,24-25H,10-12,17-18H2,1-9H3/b28-27-
• InChIKey: PFPOBHBFDPWGNV-DQSJHHFOSA-N
• XLogP: 7.76
• TPSA: 61.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.85
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile?

The IUPAC name of (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile (CID 177419848) is (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile.

What is the SMILES notation for (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile?

The canonical SMILES for (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile is Cc1ccc(S(=O)(=O)N2C(C)C(C)/C(=C(\C#N)[Si](C(C)C)(C(C)C)C(C)C)C23CCCCC3)cc1.

What is the InChIKey of (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile?

The InChIKey is PFPOBHBFDPWGNV-DQSJHHFOSA-N. The full InChI is InChI=1S/C29H46N2O2SSi/c1-20(2)35(21(3)4,22(5)6)27(19-30)28-24(8)25(9)31(29(28)17-11-10-12-18-29)34(32,33)26-15-13-23(7)14-16-26/h13-16,20-22,24-25H,10-12,17-18H2,1-9H3/b28-27-.

What are the key properties of (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile?

(2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile has a molecular weight of 514.85 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]-2-tri(propan-2-yl)silylacetonitrile is sourced from PubChem (CID 177419848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).