octyl N-(3-triethoxysilylpropyl)carbamodithioate

C18H39NO3S2Si — CID 20568269

IUPACoctyl N-(3-triethoxysilylpropyl)carbamodithioate
SMILESCCCCCCCCSC(=S)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C18H39NO3S2Si/c1-5-9-10-11-12-13-16-24-18(23)19-15-14-17-25(20-6-2,21-7-3)22-8-4/h5-17H2,1-4H3,(H,19,23)
InChIKeyIESRZHGQYYWPMT-UHFFFAOYSA-N
MW409.73 g/mol
LogP5.39
Rot. Bonds17

About octyl N-(3-triethoxysilylpropyl)carbamodithioate

octyl N-(3-triethoxysilylpropyl)carbamodithioate (PubChem CID 20568269) has the molecular formula C18H39NO3S2Si and a molecular weight of 409.73 g/mol. Its IUPAC name is octyl N-(3-triethoxysilylpropyl)carbamodithioate.

Molecular Properties

Compound Nameoctyl N-(3-triethoxysilylpropyl)carbamodithioate
PubChem CID20568269
Molecular FormulaC18H39NO3S2Si
Molecular Weight409.73 g/mol
Exact Mass409.21
IUPAC Nameoctyl N-(3-triethoxysilylpropyl)carbamodithioate
SMILESCCCCCCCCSC(=S)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C18H39NO3S2Si/c1-5-9-10-11-12-13-16-24-18(23)19-15-14-17-25(20-6-2,21-7-3)22-8-4/h5-17H2,1-4H3,(H,19,23)
InChIKeyIESRZHGQYYWPMT-UHFFFAOYSA-N
XLogP5.39
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.73
LogP ≤ 55.39
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
pentyl N-pentylcarbamodithioate;zinc
CID 175108822
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
butyl N-butylcarbamodithioate;tungsten
CID 174676976
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
triethoxy(3-undecylsulfanylpropyl)silane
CID 173288680
lithium;butyl N-butylcarbamodithioate;hydride
CID 175317251
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
dodecyl(triethoxy)silane;tridecane
CID 174970002
triethoxy(henicosyl)silane
CID 141362894
triethoxy(nonyl)silane;triethoxy(octyl)silane
CID 175508301

Frequently Asked Questions

What is the IUPAC name of octyl N-(3-triethoxysilylpropyl)carbamodithioate?
The IUPAC name of octyl N-(3-triethoxysilylpropyl)carbamodithioate (CID 20568269) is octyl N-(3-triethoxysilylpropyl)carbamodithioate.
What is the SMILES notation for octyl N-(3-triethoxysilylpropyl)carbamodithioate?
The canonical SMILES for octyl N-(3-triethoxysilylpropyl)carbamodithioate is CCCCCCCCSC(=S)NCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of octyl N-(3-triethoxysilylpropyl)carbamodithioate?
The InChIKey is IESRZHGQYYWPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO3S2Si/c1-5-9-10-11-12-13-16-24-18(23)19-15-14-17-25(20-6-2,21-7-3)22-8-4/h5-17H2,1-4H3,(H,19,23).
What are the key properties of octyl N-(3-triethoxysilylpropyl)carbamodithioate?
octyl N-(3-triethoxysilylpropyl)carbamodithioate has a molecular weight of 409.73 g/mol, XLogP of 5.39, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-(3-triethoxysilylpropyl)carbamodithioate is sourced from PubChem (CID 20568269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).