4-(diethoxymethylsilyl)butane-1-thiol

C9H22O2SSi — CID 71373584

IUPAC4-(diethoxymethylsilyl)butane-1-thiol
SMILESCCOC(OCC)[SiH2]CCCCS
InChIInChI=1S/C9H22O2SSi/c1-3-10-9(11-4-2)13-8-6-5-7-12/h9,12H,3-8,13H2,1-2H3
InChIKeyAYZXUMFXJRJMHA-UHFFFAOYSA-N
MW222.43 g/mol
LogP1.64
Rot. Bonds9

About 4-(diethoxymethylsilyl)butane-1-thiol

4-(diethoxymethylsilyl)butane-1-thiol (PubChem CID 71373584) has the molecular formula C9H22O2SSi and a molecular weight of 222.43 g/mol. Its IUPAC name is 4-(diethoxymethylsilyl)butane-1-thiol.

Molecular Properties

Compound Name4-(diethoxymethylsilyl)butane-1-thiol
PubChem CID71373584
Molecular FormulaC9H22O2SSi
Molecular Weight222.43 g/mol
Exact Mass222.11
IUPAC Name4-(diethoxymethylsilyl)butane-1-thiol
SMILESCCOC(OCC)[SiH2]CCCCS
InChIInChI=1S/C9H22O2SSi/c1-3-10-9(11-4-2)13-8-6-5-7-12/h9,12H,3-8,13H2,1-2H3
InChIKeyAYZXUMFXJRJMHA-UHFFFAOYSA-N
XLogP1.64
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethylsilyl)butane-1-thiol?
The IUPAC name of 4-(diethoxymethylsilyl)butane-1-thiol (CID 71373584) is 4-(diethoxymethylsilyl)butane-1-thiol.
What is the SMILES notation for 4-(diethoxymethylsilyl)butane-1-thiol?
The canonical SMILES for 4-(diethoxymethylsilyl)butane-1-thiol is CCOC(OCC)[SiH2]CCCCS.
What is the InChIKey of 4-(diethoxymethylsilyl)butane-1-thiol?
The InChIKey is AYZXUMFXJRJMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22O2SSi/c1-3-10-9(11-4-2)13-8-6-5-7-12/h9,12H,3-8,13H2,1-2H3.
What are the key properties of 4-(diethoxymethylsilyl)butane-1-thiol?
4-(diethoxymethylsilyl)butane-1-thiol has a molecular weight of 222.43 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethylsilyl)butane-1-thiol is sourced from PubChem (CID 71373584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).