3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane

C33H70O6S2Si2 — CID 59259627

IUPAC3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane
SMILESCCCCC1CCC(CCCCCC[Si](OCC)(OCC)OCC)C(CCS(=S)CCC[Si](OCC)(OCC)OCC)C1
InChIInChI=1S/C33H70O6S2Si2/c1-8-15-21-31-23-24-32(22-18-16-17-19-28-42(34-9-2,35-10-3)36-11-4)33(30-31)25-27-41(40)26-20-29-43(37-12-5,38-13-6)39-14-7/h31-33H,8-30H2,1-7H3
InChIKeyDIDHRFPATBFTPO-UHFFFAOYSA-N
MW683.22 g/mol
LogP9.12
Rot. Bonds29

About 3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane

3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane (PubChem CID 59259627) has the molecular formula C33H70O6S2Si2 and a molecular weight of 683.22 g/mol. Its IUPAC name is 3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane.

Molecular Properties

Compound Name3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane
PubChem CID59259627
Molecular FormulaC33H70O6S2Si2
Molecular Weight683.22 g/mol
Exact Mass682.42
IUPAC Name3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane
SMILESCCCCC1CCC(CCCCCC[Si](OCC)(OCC)OCC)C(CCS(=S)CCC[Si](OCC)(OCC)OCC)C1
InChIInChI=1S/C33H70O6S2Si2/c1-8-15-21-31-23-24-32(22-18-16-17-19-28-42(34-9-2,35-10-3)36-11-4)33(30-31)25-27-41(40)26-20-29-43(37-12-5,38-13-6)39-14-7/h31-33H,8-30H2,1-7H3
InChIKeyDIDHRFPATBFTPO-UHFFFAOYSA-N
XLogP9.12
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.22
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane?
The IUPAC name of 3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane (CID 59259627) is 3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane.
What is the SMILES notation for 3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane?
The canonical SMILES for 3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane is CCCCC1CCC(CCCCCC[Si](OCC)(OCC)OCC)C(CCS(=S)CCC[Si](OCC)(OCC)OCC)C1.
What is the InChIKey of 3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane?
The InChIKey is DIDHRFPATBFTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H70O6S2Si2/c1-8-15-21-31-23-24-32(22-18-16-17-19-28-42(34-9-2,35-10-3)36-11-4)33(30-31)25-27-41(40)26-20-29-43(37-12-5,38-13-6)39-14-7/h31-33H,8-30H2,1-7H3.
What are the key properties of 3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane?
3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane has a molecular weight of 683.22 g/mol, XLogP of 9.12, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane is sourced from PubChem (CID 59259627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).