S-(5-triethoxysilylpentyl) icosanethioate

C31H64O4SSi — CID 175847845

IUPACS-(5-triethoxysilylpentyl) icosanethioate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)SCCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C31H64O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(32)36-29-26-24-27-30-37(33-6-2,34-7-3)35-8-4/h5-30H2,1-4H3
InChIKeySDNLHTYCJYERQN-UHFFFAOYSA-N
MW561.00 g/mol
LogP10.51
Rot. Bonds30

About S-(5-triethoxysilylpentyl) icosanethioate

S-(5-triethoxysilylpentyl) icosanethioate (PubChem CID 175847845) has the molecular formula C31H64O4SSi and a molecular weight of 561.00 g/mol. Its IUPAC name is S-(5-triethoxysilylpentyl) icosanethioate.

Molecular Properties

Compound NameS-(5-triethoxysilylpentyl) icosanethioate
PubChem CID175847845
Molecular FormulaC31H64O4SSi
Molecular Weight561.00 g/mol
Exact Mass560.43
IUPAC NameS-(5-triethoxysilylpentyl) icosanethioate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)SCCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C31H64O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(32)36-29-26-24-27-30-37(33-6-2,34-7-3)35-8-4/h5-30H2,1-4H3
InChIKeySDNLHTYCJYERQN-UHFFFAOYSA-N
XLogP10.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 510.51
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-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-(triethoxysilylmethyl) hexadecanethioate
CID 175847897
S-(2-tributoxysilylethyl) heptanethioate
CID 91381484
S-octanoyl octanethioate;triethoxy(propyl)silane
CID 175133378
S-butyl nonanethioate
CID 10421399

Frequently Asked Questions

What is the IUPAC name of S-(5-triethoxysilylpentyl) icosanethioate?
The IUPAC name of S-(5-triethoxysilylpentyl) icosanethioate (CID 175847845) is S-(5-triethoxysilylpentyl) icosanethioate.
What is the SMILES notation for S-(5-triethoxysilylpentyl) icosanethioate?
The canonical SMILES for S-(5-triethoxysilylpentyl) icosanethioate is CCCCCCCCCCCCCCCCCCCC(=O)SCCCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of S-(5-triethoxysilylpentyl) icosanethioate?
The InChIKey is SDNLHTYCJYERQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(32)36-29-26-24-27-30-37(33-6-2,34-7-3)35-8-4/h5-30H2,1-4H3.
What are the key properties of S-(5-triethoxysilylpentyl) icosanethioate?
S-(5-triethoxysilylpentyl) icosanethioate has a molecular weight of 561.00 g/mol, XLogP of 10.51, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-triethoxysilylpentyl) icosanethioate is sourced from PubChem (CID 175847845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).