O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate

C9H20O4S3Si — CID 23452853

IUPACO-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate
SMILESCCOC(=S)SSCCC[Si](OC)(OC)OC
InChIInChI=1S/C9H20O4S3Si/c1-5-13-9(14)16-15-7-6-8-17(10-2,11-3)12-4/h5-8H2,1-4H3
InChIKeyLDWTZHQXGAMYKJ-UHFFFAOYSA-N
MW316.54 g/mol
LogP2.96
Rot. Bonds9

About O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate

O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate (PubChem CID 23452853) has the molecular formula C9H20O4S3Si and a molecular weight of 316.54 g/mol. Its IUPAC name is O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate.

Molecular Properties

Compound NameO-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate
PubChem CID23452853
Molecular FormulaC9H20O4S3Si
Molecular Weight316.54 g/mol
Exact Mass316.03
IUPAC NameO-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate
SMILESCCOC(=S)SSCCC[Si](OC)(OC)OC
InChIInChI=1S/C9H20O4S3Si/c1-5-13-9(14)16-15-7-6-8-17(10-2,11-3)12-4/h5-8H2,1-4H3
InChIKeyLDWTZHQXGAMYKJ-UHFFFAOYSA-N
XLogP2.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate?
The IUPAC name of O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate (CID 23452853) is O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate.
What is the SMILES notation for O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate?
The canonical SMILES for O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate is CCOC(=S)SSCCC[Si](OC)(OC)OC.
What is the InChIKey of O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate?
The InChIKey is LDWTZHQXGAMYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S3Si/c1-5-13-9(14)16-15-7-6-8-17(10-2,11-3)12-4/h5-8H2,1-4H3.
What are the key properties of O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate?
O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate has a molecular weight of 316.54 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3-trimethoxysilylpropyldisulfanyl)methanethioate is sourced from PubChem (CID 23452853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).