S-(4-trimethoxysilylbutyl) hexadecanethioate

C23H48O4SSi — CID 175847888

IUPACS-(4-trimethoxysilylbutyl) hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=O)SCCCC[Si](OC)(OC)OC
InChIInChI=1S/C23H48O4SSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(24)28-21-18-19-22-29(25-2,26-3)27-4/h5-22H2,1-4H3
InChIKeyZPWNCSQWPDQRRB-UHFFFAOYSA-N
MW448.79 g/mol
LogP7.39
Rot. Bonds22

About S-(4-trimethoxysilylbutyl) hexadecanethioate

S-(4-trimethoxysilylbutyl) hexadecanethioate (PubChem CID 175847888) has the molecular formula C23H48O4SSi and a molecular weight of 448.79 g/mol. Its IUPAC name is S-(4-trimethoxysilylbutyl) hexadecanethioate.

Molecular Properties

Compound NameS-(4-trimethoxysilylbutyl) hexadecanethioate
PubChem CID175847888
Molecular FormulaC23H48O4SSi
Molecular Weight448.79 g/mol
Exact Mass448.30
IUPAC NameS-(4-trimethoxysilylbutyl) hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=O)SCCCC[Si](OC)(OC)OC
InChIInChI=1S/C23H48O4SSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(24)28-21-18-19-22-29(25-2,26-3)27-4/h5-22H2,1-4H3
InChIKeyZPWNCSQWPDQRRB-UHFFFAOYSA-N
XLogP7.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.79
LogP ≤ 57.39
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'}

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Related Compounds

S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
S-(3-trimethoxysilylpropyl) butanethioate
CID 86045035
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
S-butyl nonanethioate
CID 10421399
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
(decyl-methoxy-octadecanoyloxysilyl) octadecanoate
CID 175034146
(hexyl-methoxy-octadecanoyloxysilyl) octadecanoate
CID 175034042
S-(2-tributoxysilylethyl) heptanethioate
CID 91381484
hexane;bis(hexyl(trimethoxy)silane)
CID 175053771

Frequently Asked Questions

What is the IUPAC name of S-(4-trimethoxysilylbutyl) hexadecanethioate?
The IUPAC name of S-(4-trimethoxysilylbutyl) hexadecanethioate (CID 175847888) is S-(4-trimethoxysilylbutyl) hexadecanethioate.
What is the SMILES notation for S-(4-trimethoxysilylbutyl) hexadecanethioate?
The canonical SMILES for S-(4-trimethoxysilylbutyl) hexadecanethioate is CCCCCCCCCCCCCCCC(=O)SCCCC[Si](OC)(OC)OC.
What is the InChIKey of S-(4-trimethoxysilylbutyl) hexadecanethioate?
The InChIKey is ZPWNCSQWPDQRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O4SSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(24)28-21-18-19-22-29(25-2,26-3)27-4/h5-22H2,1-4H3.
What are the key properties of S-(4-trimethoxysilylbutyl) hexadecanethioate?
S-(4-trimethoxysilylbutyl) hexadecanethioate has a molecular weight of 448.79 g/mol, XLogP of 7.39, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-trimethoxysilylbutyl) hexadecanethioate is sourced from PubChem (CID 175847888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).