trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol

C17H38O7SSi2 — CID 18692870

IUPACtrimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol
SMILESCO[Si](CCC1CCC2OC2C1)(OC)OC.CO[Si](CCCS)(OC)OC
InChIInChI=1S/C11H22O4Si.C6H16O3SSi/c1-12-16(13-2,14-3)7-6-9-4-5-10-11(8-9)15-10;1-7-11(8-2,9-3)6-4-5-10/h9-11H,4-8H2,1-3H3;10H,4-6H2,1-3H3
InChIKeyCLGRGYIWVRFJKN-UHFFFAOYSA-N
MW442.72 g/mol
LogP3.01
Rot. Bonds12

About trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol

trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol (PubChem CID 18692870) has the molecular formula C17H38O7SSi2 and a molecular weight of 442.72 g/mol. Its IUPAC name is trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol.

Molecular Properties

Compound Nametrimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol
PubChem CID18692870
Molecular FormulaC17H38O7SSi2
Molecular Weight442.72 g/mol
Exact Mass442.19
IUPAC Nametrimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol
SMILESCO[Si](CCC1CCC2OC2C1)(OC)OC.CO[Si](CCCS)(OC)OC
InChIInChI=1S/C11H22O4Si.C6H16O3SSi/c1-12-16(13-2,14-3)7-6-9-4-5-10-11(8-9)15-10;1-7-11(8-2,9-3)6-4-5-10/h9-11H,4-8H2,1-3H3;10H,4-6H2,1-3H3
InChIKeyCLGRGYIWVRFJKN-UHFFFAOYSA-N
XLogP3.01
TPSA67.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol?
The IUPAC name of trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol (CID 18692870) is trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol.
What is the SMILES notation for trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol?
The canonical SMILES for trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol is CO[Si](CCC1CCC2OC2C1)(OC)OC.CO[Si](CCCS)(OC)OC.
What is the InChIKey of trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol?
The InChIKey is CLGRGYIWVRFJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4Si.C6H16O3SSi/c1-12-16(13-2,14-3)7-6-9-4-5-10-11(8-9)15-10;1-7-11(8-2,9-3)6-4-5-10/h9-11H,4-8H2,1-3H3;10H,4-6H2,1-3H3.
What are the key properties of trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol?
trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol has a molecular weight of 442.72 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol is sourced from PubChem (CID 18692870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).