3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol

C₁₀H₂₂O₃SSi — CID 154112360

About 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol

3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol (PubChem CID 154112360) has the molecular formula C₁₀H₂₂O₃SSi and a molecular weight of 250.44 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol.

Molecular Properties

• Compound Name: 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol
• PubChem CID: 154112360
• Molecular Formula: C₁₀H₂₂O₃SSi
• Molecular Weight: 250.44 g/mol
• Exact Mass: 250.11
• IUPAC Name: 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol
• SMILES: COC(CO[SiH2]C1CCCC(S)C1)OC
• InChI: InChI=1S/C10H22O3SSi/c1-11-10(12-2)7-13-15-9-5-3-4-8(14)6-9/h8-10,14H,3-7,15H2,1-2H3
• InChIKey: LRLWRZFBLDCBSJ-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 27.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.44
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol?

The IUPAC name of 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol (CID 154112360) is 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol.

What is the SMILES notation for 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol?

The canonical SMILES for 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol is COC(CO[SiH2]C1CCCC(S)C1)OC.

What is the InChIKey of 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol?

The InChIKey is LRLWRZFBLDCBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3SSi/c1-11-10(12-2)7-13-15-9-5-3-4-8(14)6-9/h8-10,14H,3-7,15H2,1-2H3.

What are the key properties of 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol?

3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol has a molecular weight of 250.44 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethoxyethoxysilyl)cyclohexane-1-thiol is sourced from PubChem (CID 154112360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154112360 — identifiers, structure, computed properties (public domain)

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