benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione

C17H28O3S3Si — CID 22247087

IUPACbenzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione
SMILESCCO[Si](CCCSC(=S)SCc1ccccc1)(OCC)OCC
InChIInChI=1S/C17H28O3S3Si/c1-4-18-24(19-5-2,20-6-3)14-10-13-22-17(21)23-15-16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3
InChIKeyLOIJJRZPMZYZKI-UHFFFAOYSA-N
MW404.70 g/mol
LogP5.38
Rot. Bonds12

About benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione

benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione (PubChem CID 22247087) has the molecular formula C17H28O3S3Si and a molecular weight of 404.70 g/mol. Its IUPAC name is benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione.

Molecular Properties

Compound Namebenzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione
PubChem CID22247087
Molecular FormulaC17H28O3S3Si
Molecular Weight404.70 g/mol
Exact Mass404.10
IUPAC Namebenzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione
SMILESCCO[Si](CCCSC(=S)SCc1ccccc1)(OCC)OCC
InChIInChI=1S/C17H28O3S3Si/c1-4-18-24(19-5-2,20-6-3)14-10-13-22-17(21)23-15-16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3
InChIKeyLOIJJRZPMZYZKI-UHFFFAOYSA-N
XLogP5.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione?
The IUPAC name of benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione (CID 22247087) is benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione.
What is the SMILES notation for benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione?
The canonical SMILES for benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione is CCO[Si](CCCSC(=S)SCc1ccccc1)(OCC)OCC.
What is the InChIKey of benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione?
The InChIKey is LOIJJRZPMZYZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S3Si/c1-4-18-24(19-5-2,20-6-3)14-10-13-22-17(21)23-15-16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3.
What are the key properties of benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione?
benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione has a molecular weight of 404.70 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione is sourced from PubChem (CID 22247087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).