1,1,2-triethoxy-2-ethylsilinane-3-thiol

C13H28O3SSi — CID 174884101

IUPAC1,1,2-triethoxy-2-ethylsilinane-3-thiol
SMILESCCOC1(CC)C(S)CCC[Si]1(OCC)OCC
InChIInChI=1S/C13H28O3SSi/c1-5-13(14-6-2)12(17)10-9-11-18(13,15-7-3)16-8-4/h12,17H,5-11H2,1-4H3
InChIKeyXXBDDSAQTRTHMN-UHFFFAOYSA-N
MW292.52 g/mol
LogP3.32
Rot. Bonds7

About 1,1,2-triethoxy-2-ethylsilinane-3-thiol

1,1,2-triethoxy-2-ethylsilinane-3-thiol (PubChem CID 174884101) has the molecular formula C13H28O3SSi and a molecular weight of 292.52 g/mol. Its IUPAC name is 1,1,2-triethoxy-2-ethylsilinane-3-thiol.

Molecular Properties

Compound Name1,1,2-triethoxy-2-ethylsilinane-3-thiol
PubChem CID174884101
Molecular FormulaC13H28O3SSi
Molecular Weight292.52 g/mol
Exact Mass292.15
IUPAC Name1,1,2-triethoxy-2-ethylsilinane-3-thiol
SMILESCCOC1(CC)C(S)CCC[Si]1(OCC)OCC
InChIInChI=1S/C13H28O3SSi/c1-5-13(14-6-2)12(17)10-9-11-18(13,15-7-3)16-8-4/h12,17H,5-11H2,1-4H3
InChIKeyXXBDDSAQTRTHMN-UHFFFAOYSA-N
XLogP3.32
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-triethoxy-2-ethylsilinane-3-thiol?
The IUPAC name of 1,1,2-triethoxy-2-ethylsilinane-3-thiol (CID 174884101) is 1,1,2-triethoxy-2-ethylsilinane-3-thiol.
What is the SMILES notation for 1,1,2-triethoxy-2-ethylsilinane-3-thiol?
The canonical SMILES for 1,1,2-triethoxy-2-ethylsilinane-3-thiol is CCOC1(CC)C(S)CCC[Si]1(OCC)OCC.
What is the InChIKey of 1,1,2-triethoxy-2-ethylsilinane-3-thiol?
The InChIKey is XXBDDSAQTRTHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3SSi/c1-5-13(14-6-2)12(17)10-9-11-18(13,15-7-3)16-8-4/h12,17H,5-11H2,1-4H3.
What are the key properties of 1,1,2-triethoxy-2-ethylsilinane-3-thiol?
1,1,2-triethoxy-2-ethylsilinane-3-thiol has a molecular weight of 292.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triethoxy-2-ethylsilinane-3-thiol is sourced from PubChem (CID 174884101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).