3-(3-triethoxysilylpropoxy)propane-1-thiol

C12H28O4SSi — CID 57285701

IUPAC3-(3-triethoxysilylpropoxy)propane-1-thiol
SMILESCCO[Si](CCCOCCCS)(OCC)OCC
InChIInChI=1S/C12H28O4SSi/c1-4-14-18(15-5-2,16-6-3)12-8-10-13-9-7-11-17/h17H,4-12H2,1-3H3
InChIKeyYIRSCZJTILPGOL-UHFFFAOYSA-N
MW296.50 g/mol
LogP2.76
Rot. Bonds13

About 3-(3-triethoxysilylpropoxy)propane-1-thiol

3-(3-triethoxysilylpropoxy)propane-1-thiol (PubChem CID 57285701) has the molecular formula C12H28O4SSi and a molecular weight of 296.50 g/mol. Its IUPAC name is 3-(3-triethoxysilylpropoxy)propane-1-thiol.

Molecular Properties

Compound Name3-(3-triethoxysilylpropoxy)propane-1-thiol
PubChem CID57285701
Molecular FormulaC12H28O4SSi
Molecular Weight296.50 g/mol
Exact Mass296.15
IUPAC Name3-(3-triethoxysilylpropoxy)propane-1-thiol
SMILESCCO[Si](CCCOCCCS)(OCC)OCC
InChIInChI=1S/C12H28O4SSi/c1-4-14-18(15-5-2,16-6-3)12-8-10-13-9-7-11-17/h17H,4-12H2,1-3H3
InChIKeyYIRSCZJTILPGOL-UHFFFAOYSA-N
XLogP2.76
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-triethoxysilylpropoxy)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

Related Compounds

1-Propanethiol, 3-(triethoxysilyl)-
CID 84658
2-(Triethoxysilyl)ethanethiol
CID 87521
9,9-Bis(2-(2-methoxyethoxy)ethoxy)-2,5,8-trioxa-9-siladodecan-12-thiol
CID 20261177
3-Mercaptopropylmethyldiethoxysilane
CID 18542002
Thiopropyltriethoxysilane
CID 21863098
Trimethoxysilylpropyl thioacetate
CID 21922043
3-[6-(2-Methoxyethoxy)-2,5,7,10-tetraoxa-6-silaundecan-6-YL]propane-1-thiol
CID 21997336
beta-Mercaptopropyltriethoxysilane
CID 22726056
Tetraethyl silicate;3-triethoxysilylpropane-1-thiol
CID 87079835
Tetraethyl silicate;3-trimethoxysilylpropane-1-thiol
CID 87080000
Mercapto propyl triethoxy silane
CID 87087792
4-(Triethoxysilyl)butane-2-thiol
CID 93746

Frequently Asked Questions

What is the IUPAC name of 3-(3-triethoxysilylpropoxy)propane-1-thiol?
The IUPAC name of 3-(3-triethoxysilylpropoxy)propane-1-thiol (CID 57285701) is 3-(3-triethoxysilylpropoxy)propane-1-thiol.
What is the SMILES notation for 3-(3-triethoxysilylpropoxy)propane-1-thiol?
The canonical SMILES for 3-(3-triethoxysilylpropoxy)propane-1-thiol is CCO[Si](CCCOCCCS)(OCC)OCC.
What is the InChIKey of 3-(3-triethoxysilylpropoxy)propane-1-thiol?
The InChIKey is YIRSCZJTILPGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O4SSi/c1-4-14-18(15-5-2,16-6-3)12-8-10-13-9-7-11-17/h17H,4-12H2,1-3H3.
What are the key properties of 3-(3-triethoxysilylpropoxy)propane-1-thiol?
3-(3-triethoxysilylpropoxy)propane-1-thiol has a molecular weight of 296.50 g/mol, XLogP of 2.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-triethoxysilylpropoxy)propane-1-thiol is sourced from PubChem (CID 57285701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).