S-(4-butyl-4-silyloxyoctyl) octanethioate

C20H42O2SSi — CID 175576021

IUPACS-(4-butyl-4-silyloxyoctyl) octanethioate
SMILESCCCCCCCC(=O)SCCCC(CCCC)(CCCC)O[SiH3]
InChIInChI=1S/C20H42O2SSi/c1-4-7-10-11-12-14-19(21)23-18-13-17-20(22-24,15-8-5-2)16-9-6-3/h4-18H2,1-3,24H3
InChIKeyOSNODMSRKHNPKS-UHFFFAOYSA-N
MW374.71 g/mol
LogP5.80
Rot. Bonds17

About S-(4-butyl-4-silyloxyoctyl) octanethioate

S-(4-butyl-4-silyloxyoctyl) octanethioate (PubChem CID 175576021) has the molecular formula C20H42O2SSi and a molecular weight of 374.71 g/mol. Its IUPAC name is S-(4-butyl-4-silyloxyoctyl) octanethioate.

Molecular Properties

Compound NameS-(4-butyl-4-silyloxyoctyl) octanethioate
PubChem CID175576021
Molecular FormulaC20H42O2SSi
Molecular Weight374.71 g/mol
Exact Mass374.27
IUPAC NameS-(4-butyl-4-silyloxyoctyl) octanethioate
SMILESCCCCCCCC(=O)SCCCC(CCCC)(CCCC)O[SiH3]
InChIInChI=1S/C20H42O2SSi/c1-4-7-10-11-12-14-19(21)23-18-13-17-20(22-24,15-8-5-2)16-9-6-3/h4-18H2,1-3,24H3
InChIKeyOSNODMSRKHNPKS-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.71
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butyl nonanethioate
CID 10421399
14-tridecyloctacosan-14-yloxysilane
CID 173060340
17-hexadecyltetratriacontan-17-yloxysilane
CID 173060502
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-butyl 6-bromohexanethioate
CID 11346169
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
S-(2-tributoxysilylethyl) heptanethioate
CID 91381484
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
CID 171486086
CID 171486086
S-octyl undec-10-enethioate
CID 101446304
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845

Frequently Asked Questions

What is the IUPAC name of S-(4-butyl-4-silyloxyoctyl) octanethioate?
The IUPAC name of S-(4-butyl-4-silyloxyoctyl) octanethioate (CID 175576021) is S-(4-butyl-4-silyloxyoctyl) octanethioate.
What is the SMILES notation for S-(4-butyl-4-silyloxyoctyl) octanethioate?
The canonical SMILES for S-(4-butyl-4-silyloxyoctyl) octanethioate is CCCCCCCC(=O)SCCCC(CCCC)(CCCC)O[SiH3].
What is the InChIKey of S-(4-butyl-4-silyloxyoctyl) octanethioate?
The InChIKey is OSNODMSRKHNPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2SSi/c1-4-7-10-11-12-14-19(21)23-18-13-17-20(22-24,15-8-5-2)16-9-6-3/h4-18H2,1-3,24H3.
What are the key properties of S-(4-butyl-4-silyloxyoctyl) octanethioate?
S-(4-butyl-4-silyloxyoctyl) octanethioate has a molecular weight of 374.71 g/mol, XLogP of 5.80, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-butyl-4-silyloxyoctyl) octanethioate is sourced from PubChem (CID 175576021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).