(2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane

C62H122O3SSi — CID 141094339

IUPAC(2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane
SMILESCCCCCCCCCCCCCCCCCCO[Si](CC(C)Cc1cccs1)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H122O3SSi/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-55-63-67(60-61(4)59-62-54-53-58-66-62,64-56-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)65-57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h53-54,58,61H,5-52,55-57,59-60H2,1-4H3
InChIKeyXUMZLNFAVIAXIB-UHFFFAOYSA-N
MW975.81 g/mol
LogP22.70
Rot. Bonds58

About (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane

(2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane (PubChem CID 141094339) has the molecular formula C62H122O3SSi and a molecular weight of 975.81 g/mol. Its IUPAC name is (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane.

Molecular Properties

Compound Name(2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane
PubChem CID141094339
Molecular FormulaC62H122O3SSi
Molecular Weight975.81 g/mol
Exact Mass974.89
IUPAC Name(2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane
SMILESCCCCCCCCCCCCCCCCCCO[Si](CC(C)Cc1cccs1)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H122O3SSi/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-55-63-67(60-61(4)59-62-54-53-58-66-62,64-56-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)65-57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h53-54,58,61H,5-52,55-57,59-60H2,1-4H3
InChIKeyXUMZLNFAVIAXIB-UHFFFAOYSA-N
XLogP22.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds58
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.81
LogP ≤ 522.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hexoxymethyl)thiophene
CID 57182867
2-methyl-3-trihexadecoxysilylpropan-1-amine
CID 87404816
2-(2-butyloctyl)thiophene
CID 66609412
1-thiophen-2-yltridecan-2-amine
CID 65428259
2-(5-pentoxypentyl)thiophene
CID 91586139
N-(1-thiophen-2-ylpropan-2-yl)nonan-2-amine
CID 43692705
2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
CID 173322755
N-methyl-1-thiophen-2-yltetradecan-2-amine
CID 63416157
methane;2-undecylthiophene
CID 175504380
tris(2-methylpropyl)-octoxysilane
CID 612111
tripropoxy(3-thiophen-2-ylpropyl)silane
CID 141094365
decyl 2-thiophen-2-ylacetate
CID 566129

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane?
The IUPAC name of (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane (CID 141094339) is (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane.
What is the SMILES notation for (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane?
The canonical SMILES for (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane is CCCCCCCCCCCCCCCCCCO[Si](CC(C)Cc1cccs1)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane?
The InChIKey is XUMZLNFAVIAXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122O3SSi/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-55-63-67(60-61(4)59-62-54-53-58-66-62,64-56-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)65-57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h53-54,58,61H,5-52,55-57,59-60H2,1-4H3.
What are the key properties of (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane?
(2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane has a molecular weight of 975.81 g/mol, XLogP of 22.70, 58 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane is sourced from PubChem (CID 141094339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).