S-ethyl 17-trichlorosilylheptadecanethioate

C19H37Cl3OSSi — CID 102532226

IUPACS-ethyl 17-trichlorosilylheptadecanethioate
SMILESCCSC(=O)CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C19H37Cl3OSSi/c1-2-24-19(23)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(20,21)22/h2-18H2,1H3
InChIKeyWOKQQXMDGKVWHQ-UHFFFAOYSA-N
MW448.02 g/mol
LogP8.77
Rot. Bonds18

About S-ethyl 17-trichlorosilylheptadecanethioate

S-ethyl 17-trichlorosilylheptadecanethioate (PubChem CID 102532226) has the molecular formula C19H37Cl3OSSi and a molecular weight of 448.02 g/mol. Its IUPAC name is S-ethyl 17-trichlorosilylheptadecanethioate.

Molecular Properties

Compound NameS-ethyl 17-trichlorosilylheptadecanethioate
PubChem CID102532226
Molecular FormulaC19H37Cl3OSSi
Molecular Weight448.02 g/mol
Exact Mass446.14
IUPAC NameS-ethyl 17-trichlorosilylheptadecanethioate
SMILESCCSC(=O)CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C19H37Cl3OSSi/c1-2-24-19(23)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(20,21)22/h2-18H2,1H3
InChIKeyWOKQQXMDGKVWHQ-UHFFFAOYSA-N
XLogP8.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.02
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-trichlorosilylhexanoic acid
CID 123653334
18-trichlorosilyloctadecanoic acid
CID 87685456
39-trichlorosilylnonatriacontanoic acid
CID 87685424
S-ethyl 16-oxohexadecanethioate
CID 102082817
methyl 20-trichlorosilylicosanoate
CID 153307616
trichloro(9-trichlorosilylnonyl)silane
CID 10172893
tert-butyl 19-trichlorosilylnonadecanoate
CID 164896997
trichloro(octyl)silane
CID 21354
S-ethyl 3-ethylsulfanylpropanethioate
CID 14948084
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-ethyl 3-oxobutanethioate
CID 538325
chlorosilane;trichloro(tetradecyl)silane
CID 159383155

Frequently Asked Questions

What is the IUPAC name of S-ethyl 17-trichlorosilylheptadecanethioate?
The IUPAC name of S-ethyl 17-trichlorosilylheptadecanethioate (CID 102532226) is S-ethyl 17-trichlorosilylheptadecanethioate.
What is the SMILES notation for S-ethyl 17-trichlorosilylheptadecanethioate?
The canonical SMILES for S-ethyl 17-trichlorosilylheptadecanethioate is CCSC(=O)CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl.
What is the InChIKey of S-ethyl 17-trichlorosilylheptadecanethioate?
The InChIKey is WOKQQXMDGKVWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37Cl3OSSi/c1-2-24-19(23)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(20,21)22/h2-18H2,1H3.
What are the key properties of S-ethyl 17-trichlorosilylheptadecanethioate?
S-ethyl 17-trichlorosilylheptadecanethioate has a molecular weight of 448.02 g/mol, XLogP of 8.77, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 17-trichlorosilylheptadecanethioate is sourced from PubChem (CID 102532226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).