4-[diethoxy(methyl)silyl]butyl thiocyanate

C10H21NO2SSi — CID 151709752

IUPAC4-[diethoxy(methyl)silyl]butyl thiocyanate
SMILESCCO[Si](C)(CCCCSC#N)OCC
InChIInChI=1S/C10H21NO2SSi/c1-4-12-15(3,13-5-2)9-7-6-8-14-10-11/h4-9H2,1-3H3
InChIKeyRGHQBWBAAJBTGG-UHFFFAOYSA-N
MW247.44 g/mol
LogP3.13
Rot. Bonds9

About 4-[diethoxy(methyl)silyl]butyl thiocyanate

4-[diethoxy(methyl)silyl]butyl thiocyanate (PubChem CID 151709752) has the molecular formula C10H21NO2SSi and a molecular weight of 247.44 g/mol. Its IUPAC name is 4-[diethoxy(methyl)silyl]butyl thiocyanate.

Molecular Properties

Compound Name4-[diethoxy(methyl)silyl]butyl thiocyanate
PubChem CID151709752
Molecular FormulaC10H21NO2SSi
Molecular Weight247.44 g/mol
Exact Mass247.11
IUPAC Name4-[diethoxy(methyl)silyl]butyl thiocyanate
SMILESCCO[Si](C)(CCCCSC#N)OCC
InChIInChI=1S/C10H21NO2SSi/c1-4-12-15(3,13-5-2)9-7-6-8-14-10-11/h4-9H2,1-3H3
InChIKeyRGHQBWBAAJBTGG-UHFFFAOYSA-N
XLogP3.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[diethoxy(methyl)silyl]butyl thiocyanate 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 4-[diethoxy(methyl)silyl]butyl thiocyanate?
The IUPAC name of 4-[diethoxy(methyl)silyl]butyl thiocyanate (CID 151709752) is 4-[diethoxy(methyl)silyl]butyl thiocyanate.
What is the SMILES notation for 4-[diethoxy(methyl)silyl]butyl thiocyanate?
The canonical SMILES for 4-[diethoxy(methyl)silyl]butyl thiocyanate is CCO[Si](C)(CCCCSC#N)OCC.
What is the InChIKey of 4-[diethoxy(methyl)silyl]butyl thiocyanate?
The InChIKey is RGHQBWBAAJBTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2SSi/c1-4-12-15(3,13-5-2)9-7-6-8-14-10-11/h4-9H2,1-3H3.
What are the key properties of 4-[diethoxy(methyl)silyl]butyl thiocyanate?
4-[diethoxy(methyl)silyl]butyl thiocyanate has a molecular weight of 247.44 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diethoxy(methyl)silyl]butyl thiocyanate is sourced from PubChem (CID 151709752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).