2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde

C25H34O2S2Si — CID 134936254

IUPAC2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](OCCCC1(CC=O)SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O2S2Si/c1-24(2,3)30(22-12-6-4-7-13-22,23-14-8-5-9-15-23)27-19-10-16-25(17-18-26)28-20-11-21-29-25/h4-9,12-15,18H,10-11,16-17,19-21H2,1-3H3
InChIKeyVAWQEFMFFZDLJU-UHFFFAOYSA-N
MW458.77 g/mol
LogP5.50
Rot. Bonds9

About 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde

2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde (PubChem CID 134936254) has the molecular formula C25H34O2S2Si and a molecular weight of 458.77 g/mol. Its IUPAC name is 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde
PubChem CID134936254
Molecular FormulaC25H34O2S2Si
Molecular Weight458.77 g/mol
Exact Mass458.18
IUPAC Name2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](OCCCC1(CC=O)SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O2S2Si/c1-24(2,3)30(22-12-6-4-7-13-22,23-14-8-5-9-15-23)27-19-10-16-25(17-18-26)28-20-11-21-29-25/h4-9,12-15,18H,10-11,16-17,19-21H2,1-3H3
InChIKeyVAWQEFMFFZDLJU-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde?
The IUPAC name of 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde (CID 134936254) is 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde?
The canonical SMILES for 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde is CC(C)(C)[Si](OCCCC1(CC=O)SCCCS1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde?
The InChIKey is VAWQEFMFFZDLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2S2Si/c1-24(2,3)30(22-12-6-4-7-13-22,23-14-8-5-9-15-23)27-19-10-16-25(17-18-26)28-20-11-21-29-25/h4-9,12-15,18H,10-11,16-17,19-21H2,1-3H3.
What are the key properties of 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde?
2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde has a molecular weight of 458.77 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dithian-2-yl]acetaldehyde is sourced from PubChem (CID 134936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).