tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane

C32H48O3S2Si — CID 134936240

About tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane

tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane (PubChem CID 134936240) has the molecular formula C32H48O3S2Si and a molecular weight of 572.95 g/mol. Its IUPAC name is tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane
• PubChem CID: 134936240
• Molecular Formula: C32H48O3S2Si
• Molecular Weight: 572.95 g/mol
• Exact Mass: 572.28
• IUPAC Name: tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane
• SMILES: CC(C)(C)[Si](OCCCCC1(CCCOC2CCCCO2)SCCCS1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H48O3S2Si/c1-31(2,3)38(28-16-6-4-7-17-28,29-18-8-5-9-19-29)35-25-13-11-21-32(36-26-15-27-37-32)22-14-24-34-30-20-10-12-23-33-30/h4-9,16-19,30H,10-15,20-27H2,1-3H3
• InChIKey: XZKKBEXWSWLJOJ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 27.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.95
LogP ≤ 5	7.62
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane (CID 134936240) is tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane is CC(C)(C)[Si](OCCCCC1(CCCOC2CCCCO2)SCCCS1)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane?

The InChIKey is XZKKBEXWSWLJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O3S2Si/c1-31(2,3)38(28-16-6-4-7-17-28,29-18-8-5-9-19-29)35-25-13-11-21-32(36-26-15-27-37-32)22-14-24-34-30-20-10-12-23-33-30/h4-9,16-19,30H,10-15,20-27H2,1-3H3.

What are the key properties of tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane?

tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane has a molecular weight of 572.95 g/mol, XLogP of 7.62, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane is sourced from PubChem (CID 134936240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).