3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane

C16H28O4S2Si — CID 90224582

IUPAC3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane
SMILESCCO[Si](C)(CCCSCCS(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C16H28O4S2Si/c1-4-19-23(3,20-5-2)15-9-12-21-13-14-22(17,18)16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3
InChIKeyJOBYTYXQIOIVCK-UHFFFAOYSA-N
MW376.62 g/mol
LogP3.73
Rot. Bonds12

About 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane

3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane (PubChem CID 90224582) has the molecular formula C16H28O4S2Si and a molecular weight of 376.62 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane
PubChem CID90224582
Molecular FormulaC16H28O4S2Si
Molecular Weight376.62 g/mol
Exact Mass376.12
IUPAC Name3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane
SMILESCCO[Si](C)(CCCSCCS(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C16H28O4S2Si/c1-4-19-23(3,20-5-2)15-9-12-21-13-14-22(17,18)16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3
InChIKeyJOBYTYXQIOIVCK-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.62
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane?
The IUPAC name of 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane (CID 90224582) is 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane.
What is the SMILES notation for 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane?
The canonical SMILES for 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane is CCO[Si](C)(CCCSCCS(=O)(=O)c1ccccc1)OCC.
What is the InChIKey of 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane?
The InChIKey is JOBYTYXQIOIVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S2Si/c1-4-19-23(3,20-5-2)15-9-12-21-13-14-22(17,18)16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3.
What are the key properties of 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane?
3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane has a molecular weight of 376.62 g/mol, XLogP of 3.73, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane is sourced from PubChem (CID 90224582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).