S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate

C15H30O3SSi — CID 155634280

IUPACS-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si]1(C)OCC(C)O1
InChIInChI=1S/C15H30O3SSi/c1-4-5-6-7-8-10-15(16)19-11-9-12-20(3)17-13-14(2)18-20/h14H,4-13H2,1-3H3
InChIKeyLUQNLVWOYADHAJ-UHFFFAOYSA-N
MW318.56 g/mol
LogP4.50
Rot. Bonds10

About S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate

S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate (PubChem CID 155634280) has the molecular formula C15H30O3SSi and a molecular weight of 318.56 g/mol. Its IUPAC name is S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate.

Molecular Properties

Compound NameS-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate
PubChem CID155634280
Molecular FormulaC15H30O3SSi
Molecular Weight318.56 g/mol
Exact Mass318.17
IUPAC NameS-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si]1(C)OCC(C)O1
InChIInChI=1S/C15H30O3SSi/c1-4-5-6-7-8-10-15(16)19-11-9-12-20(3)17-13-14(2)18-20/h14H,4-13H2,1-3H3
InChIKeyLUQNLVWOYADHAJ-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.56
LogP ≤ 54.50
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-butyl nonanethioate
CID 10421399
S-butyl 6-bromohexanethioate
CID 11346169
docosanoic acid;2-methyloxirane
CID 159912767
S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
CID 150613318
S-octyl undec-10-enethioate
CID 101446304
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 151126789
S-octadecyl butanethioate;trimethylstannane
CID 173446617
2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
CID 19965971
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate
CID 151450956
S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 151710059

Frequently Asked Questions

What is the IUPAC name of S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate?
The IUPAC name of S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate (CID 155634280) is S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate.
What is the SMILES notation for S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate?
The canonical SMILES for S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate is CCCCCCCC(=O)SCCC[Si]1(C)OCC(C)O1.
What is the InChIKey of S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate?
The InChIKey is LUQNLVWOYADHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3SSi/c1-4-5-6-7-8-10-15(16)19-11-9-12-20(3)17-13-14(2)18-20/h14H,4-13H2,1-3H3.
What are the key properties of S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate?
S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate has a molecular weight of 318.56 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate is sourced from PubChem (CID 155634280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).