3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol

C17H30O5SSi2 — CID 164816147

IUPAC3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol
SMILESCCO[Si](OCC)(OCC)c1ccc2c(c1)CO[Si](C)(CCCS)O2
InChIInChI=1S/C17H30O5SSi2/c1-5-18-25(19-6-2,20-7-3)16-9-10-17-15(13-16)14-21-24(4,22-17)12-8-11-23/h9-10,13,23H,5-8,11-12,14H2,1-4H3
InChIKeyQRRRAYHJUODJCO-UHFFFAOYSA-N
MW402.66 g/mol
LogP3.24
Rot. Bonds10

About 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol

3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol (PubChem CID 164816147) has the molecular formula C17H30O5SSi2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol
PubChem CID164816147
Molecular FormulaC17H30O5SSi2
Molecular Weight402.66 g/mol
Exact Mass402.14
IUPAC Name3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol
SMILESCCO[Si](OCC)(OCC)c1ccc2c(c1)CO[Si](C)(CCCS)O2
InChIInChI=1S/C17H30O5SSi2/c1-5-18-25(19-6-2,20-7-3)16-9-10-17-15(13-16)14-21-24(4,22-17)12-8-11-23/h9-10,13,23H,5-8,11-12,14H2,1-4H3
InChIKeyQRRRAYHJUODJCO-UHFFFAOYSA-N
XLogP3.24
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol?
The IUPAC name of 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol (CID 164816147) is 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol.
What is the SMILES notation for 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol?
The canonical SMILES for 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol is CCO[Si](OCC)(OCC)c1ccc2c(c1)CO[Si](C)(CCCS)O2.
What is the InChIKey of 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol?
The InChIKey is QRRRAYHJUODJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5SSi2/c1-5-18-25(19-6-2,20-7-3)16-9-10-17-15(13-16)14-21-24(4,22-17)12-8-11-23/h9-10,13,23H,5-8,11-12,14H2,1-4H3.
What are the key properties of 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol?
3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol has a molecular weight of 402.66 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propane-1-thiol is sourced from PubChem (CID 164816147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).