S-(3-trimethoxysilylpropyl) butanethioate

C10H22O4SSi — CID 86045035

IUPACS-(3-trimethoxysilylpropyl) butanethioate
SMILESCCCC(=O)SCCC[Si](OC)(OC)OC
InChIInChI=1S/C10H22O4SSi/c1-5-7-10(11)15-8-6-9-16(12-2,13-3)14-4/h5-9H2,1-4H3
InChIKeyBJFYHLISKLMVIB-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.31
Rot. Bonds9

About S-(3-trimethoxysilylpropyl) butanethioate

S-(3-trimethoxysilylpropyl) butanethioate (PubChem CID 86045035) has the molecular formula C10H22O4SSi and a molecular weight of 266.43 g/mol. Its IUPAC name is S-(3-trimethoxysilylpropyl) butanethioate.

Molecular Properties

Compound NameS-(3-trimethoxysilylpropyl) butanethioate
PubChem CID86045035
Molecular FormulaC10H22O4SSi
Molecular Weight266.43 g/mol
Exact Mass266.10
IUPAC NameS-(3-trimethoxysilylpropyl) butanethioate
SMILESCCCC(=O)SCCC[Si](OC)(OC)OC
InChIInChI=1S/C10H22O4SSi/c1-5-7-10(11)15-8-6-9-16(12-2,13-3)14-4/h5-9H2,1-4H3
InChIKeyBJFYHLISKLMVIB-UHFFFAOYSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
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': 'thioester', 'substructure': 'N/A'}

Analyze S-(3-trimethoxysilylpropyl) butanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(3-trimethoxysilylpropyl) butanethioate?
The IUPAC name of S-(3-trimethoxysilylpropyl) butanethioate (CID 86045035) is S-(3-trimethoxysilylpropyl) butanethioate.
What is the SMILES notation for S-(3-trimethoxysilylpropyl) butanethioate?
The canonical SMILES for S-(3-trimethoxysilylpropyl) butanethioate is CCCC(=O)SCCC[Si](OC)(OC)OC.
What is the InChIKey of S-(3-trimethoxysilylpropyl) butanethioate?
The InChIKey is BJFYHLISKLMVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4SSi/c1-5-7-10(11)15-8-6-9-16(12-2,13-3)14-4/h5-9H2,1-4H3.
What are the key properties of S-(3-trimethoxysilylpropyl) butanethioate?
S-(3-trimethoxysilylpropyl) butanethioate has a molecular weight of 266.43 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-trimethoxysilylpropyl) butanethioate is sourced from PubChem (CID 86045035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).