methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate

C47H94O5SSi — CID 175034063

IUPACmethanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.O=CS
InChIInChI=1S/C46H92O4Si.CH2OS/c1-5-8-11-14-17-19-21-23-25-27-29-31-33-36-39-42-45(47)49-51(4,44-41-38-35-16-13-10-7-3)50-46(48)43-40-37-34-32-30-28-26-24-22-20-18-15-12-9-6-2;2-1-3/h5-44H2,1-4H3;1H,(H,2,3)
InChIKeyYFOLQHRBQIYDRT-UHFFFAOYSA-N
MW799.42 g/mol
LogP16.52
Rot. Bonds42

About methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate

methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate (PubChem CID 175034063) has the molecular formula C47H94O5SSi and a molecular weight of 799.42 g/mol. Its IUPAC name is methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate.

Molecular Properties

Compound Namemethanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate
PubChem CID175034063
Molecular FormulaC47H94O5SSi
Molecular Weight799.42 g/mol
Exact Mass798.66
IUPAC Namemethanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.O=CS
InChIInChI=1S/C46H92O4Si.CH2OS/c1-5-8-11-14-17-19-21-23-25-27-29-31-33-36-39-42-45(47)49-51(4,44-41-38-35-16-13-10-7-3)50-46(48)43-40-37-34-32-30-28-26-24-22-20-18-15-12-9-6-2;2-1-3/h5-44H2,1-4H3;1H,(H,2,3)
InChIKeyYFOLQHRBQIYDRT-UHFFFAOYSA-N
XLogP16.52
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.42
LogP ≤ 516.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[hexyl(dimethyl)silyl] octadecanoate
CID 175031118
trimethylsilyl icosanoate
CID 521648
[methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate
CID 150615480
[dimethyl(trimethylsilyl)silyl] heptanoate
CID 554818
(hexyl-methoxy-octadecanoyloxysilyl) octadecanoate
CID 175034042
(decyl-methoxy-octadecanoyloxysilyl) octadecanoate
CID 175034146
trimethylsilyl (E)-octadec-11-enoate
CID 5366419
formyl docosanoate
CID 87130713
formyl heptanoate
CID 57242473
[chloromethyl(dimethyl)silyl] octanoate
CID 554833
[tert-butyl(dimethyl)silyl] tetradecanoate
CID 528599
[dimethyl(propan-2-yl)silyl] hexadecanoate
CID 628588

Frequently Asked Questions

What is the IUPAC name of methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate?
The IUPAC name of methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate (CID 175034063) is methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate.
What is the SMILES notation for methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate?
The canonical SMILES for methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[Si](C)(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.O=CS.
What is the InChIKey of methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate?
The InChIKey is YFOLQHRBQIYDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O4Si.CH2OS/c1-5-8-11-14-17-19-21-23-25-27-29-31-33-36-39-42-45(47)49-51(4,44-41-38-35-16-13-10-7-3)50-46(48)43-40-37-34-32-30-28-26-24-22-20-18-15-12-9-6-2;2-1-3/h5-44H2,1-4H3;1H,(H,2,3).
What are the key properties of methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate?
methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate has a molecular weight of 799.42 g/mol, XLogP of 16.52, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate is sourced from PubChem (CID 175034063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).