S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate

C13H27BrO4SSi — CID 59620759

IUPACS-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
SMILESCCO[Si](CCCSC(=O)C(C)(C)Br)(OCC)OCC
InChIInChI=1S/C13H27BrO4SSi/c1-6-16-20(17-7-2,18-8-3)11-9-10-19-12(15)13(4,5)14/h6-11H2,1-5H3
InChIKeyHSLRMARNUNFIFY-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.86
Rot. Bonds11

About S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate

S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate (PubChem CID 59620759) has the molecular formula C13H27BrO4SSi and a molecular weight of 387.41 g/mol. Its IUPAC name is S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate.

Molecular Properties

Compound NameS-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
PubChem CID59620759
Molecular FormulaC13H27BrO4SSi
Molecular Weight387.41 g/mol
Exact Mass386.06
IUPAC NameS-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
SMILESCCO[Si](CCCSC(=O)C(C)(C)Br)(OCC)OCC
InChIInChI=1S/C13H27BrO4SSi/c1-6-16-20(17-7-2,18-8-3)11-9-10-19-12(15)13(4,5)14/h6-11H2,1-5H3
InChIKeyHSLRMARNUNFIFY-UHFFFAOYSA-N
XLogP3.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
CID 123688738
4-triethoxysilylbutyl 2-bromo-2-methylpropanoate
CID 71424824
2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid
CID 87960766
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 158093631
S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate
CID 58004922

Frequently Asked Questions

What is the IUPAC name of S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate?
The IUPAC name of S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate (CID 59620759) is S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate.
What is the SMILES notation for S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate?
The canonical SMILES for S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate is CCO[Si](CCCSC(=O)C(C)(C)Br)(OCC)OCC.
What is the InChIKey of S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate?
The InChIKey is HSLRMARNUNFIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO4SSi/c1-6-16-20(17-7-2,18-8-3)11-9-10-19-12(15)13(4,5)14/h6-11H2,1-5H3.
What are the key properties of S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate?
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate has a molecular weight of 387.41 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate is sourced from PubChem (CID 59620759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).