trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane

C20H38O3S2Si — CID 20650000

About trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane

trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane (PubChem CID 20650000) has the molecular formula C20H38O3S2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane.

Molecular Properties

• Compound Name: trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane
• PubChem CID: 20650000
• Molecular Formula: C20H38O3S2Si
• Molecular Weight: 418.74 g/mol
• Exact Mass: 418.20
• IUPAC Name: trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane
• SMILES: CCCSCCC1C2C=CC(C2)C1CCSCCC[Si](OC)(OC)OC
• InChI: InChI=1S/C20H38O3S2Si/c1-5-11-24-13-9-19-17-7-8-18(16-17)20(19)10-14-25-12-6-15-26(21-2,22-3)23-4/h7-8,17-20H,5-6,9-16H2,1-4H3
• InChIKey: PRAWVBDPKCSQNT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 27.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.74
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane?

The IUPAC name of trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane (CID 20650000) is trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane.

What is the SMILES notation for trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane?

The canonical SMILES for trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane is CCCSCCC1C2C=CC(C2)C1CCSCCC[Si](OC)(OC)OC.

What is the InChIKey of trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane?

The InChIKey is PRAWVBDPKCSQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3S2Si/c1-5-11-24-13-9-19-17-7-8-18(16-17)20(19)10-14-25-12-6-15-26(21-2,22-3)23-4/h7-8,17-20H,5-6,9-16H2,1-4H3.

What are the key properties of trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane?

trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane has a molecular weight of 418.74 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethoxy-[3-[2-[3-(2-propylsulfanylethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethylsulfanyl]propyl]silane is sourced from PubChem (CID 20650000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).