1-(3-trimethoxysilylpropoxy)propane-2-thiol

C9H22O4SSi — CID 57070407

IUPAC1-(3-trimethoxysilylpropoxy)propane-2-thiol
SMILESCO[Si](CCCOCC(C)S)(OC)OC
InChIInChI=1S/C9H22O4SSi/c1-9(14)8-13-6-5-7-15(10-2,11-3)12-4/h9,14H,5-8H2,1-4H3
InChIKeyROVCBXRMDQNMGE-UHFFFAOYSA-N
MW254.42 g/mol
LogP1.59
Rot. Bonds9

About 1-(3-trimethoxysilylpropoxy)propane-2-thiol

1-(3-trimethoxysilylpropoxy)propane-2-thiol (PubChem CID 57070407) has the molecular formula C9H22O4SSi and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-(3-trimethoxysilylpropoxy)propane-2-thiol.

Molecular Properties

Compound Name1-(3-trimethoxysilylpropoxy)propane-2-thiol
PubChem CID57070407
Molecular FormulaC9H22O4SSi
Molecular Weight254.42 g/mol
Exact Mass254.10
IUPAC Name1-(3-trimethoxysilylpropoxy)propane-2-thiol
SMILESCO[Si](CCCOCC(C)S)(OC)OC
InChIInChI=1S/C9H22O4SSi/c1-9(14)8-13-6-5-7-15(10-2,11-3)12-4/h9,14H,5-8H2,1-4H3
InChIKeyROVCBXRMDQNMGE-UHFFFAOYSA-N
XLogP1.59
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 51.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-trimethoxysilylpropoxy)propane-2-thiol?
The IUPAC name of 1-(3-trimethoxysilylpropoxy)propane-2-thiol (CID 57070407) is 1-(3-trimethoxysilylpropoxy)propane-2-thiol.
What is the SMILES notation for 1-(3-trimethoxysilylpropoxy)propane-2-thiol?
The canonical SMILES for 1-(3-trimethoxysilylpropoxy)propane-2-thiol is CO[Si](CCCOCC(C)S)(OC)OC.
What is the InChIKey of 1-(3-trimethoxysilylpropoxy)propane-2-thiol?
The InChIKey is ROVCBXRMDQNMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22O4SSi/c1-9(14)8-13-6-5-7-15(10-2,11-3)12-4/h9,14H,5-8H2,1-4H3.
What are the key properties of 1-(3-trimethoxysilylpropoxy)propane-2-thiol?
1-(3-trimethoxysilylpropoxy)propane-2-thiol has a molecular weight of 254.42 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-trimethoxysilylpropoxy)propane-2-thiol is sourced from PubChem (CID 57070407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).