trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane

C27H48O2SSi2 — CID 14961477

About trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane

trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane (PubChem CID 14961477) has the molecular formula C27H48O2SSi2 and a molecular weight of 492.92 g/mol. Its IUPAC name is trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane.

Molecular Properties

• Compound Name: trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane
• PubChem CID: 14961477
• Molecular Formula: C27H48O2SSi2
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.29
• IUPAC Name: trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane
• SMILES: CC1=CCCC(CO[Si](C)(C)C)(CO[Si](C(C)C)(C(C)C)C(C)C)C1Sc1ccccc1
• InChI: InChI=1S/C27H48O2SSi2/c1-21(2)32(22(3)4,23(5)6)29-20-27(19-28-31(8,9)10)18-14-15-24(7)26(27)30-25-16-12-11-13-17-25/h11-13,15-17,21-23,26H,14,18-20H2,1-10H3
• InChIKey: HJVLSPNRXHZVKA-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane?

The IUPAC name of trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane (CID 14961477) is trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane.

What is the SMILES notation for trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane?

The canonical SMILES for trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane is CC1=CCCC(CO[Si](C)(C)C)(CO[Si](C(C)C)(C(C)C)C(C)C)C1Sc1ccccc1.

What is the InChIKey of trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane?

The InChIKey is HJVLSPNRXHZVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2SSi2/c1-21(2)32(22(3)4,23(5)6)29-20-27(19-28-31(8,9)10)18-14-15-24(7)26(27)30-25-16-12-11-13-17-25/h11-13,15-17,21-23,26H,14,18-20H2,1-10H3.

What are the key properties of trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane?

trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane has a molecular weight of 492.92 g/mol, XLogP of 8.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[[3-methyl-2-phenylsulfanyl-1-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]methoxy]silane is sourced from PubChem (CID 14961477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).