3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol

C32H52O6SSi — CID 91319392

IUPAC3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol
SMILESCCO[Si](CCCOCCCCCCCCOc1ccc(-c2ccc(OCCCS)cc2)cc1)(OCC)OCC
InChIInChI=1S/C32H52O6SSi/c1-4-36-40(37-5-2,38-6-3)28-14-24-33-23-11-9-7-8-10-12-25-34-31-19-15-29(16-20-31)30-17-21-32(22-18-30)35-26-13-27-39/h15-22,39H,4-14,23-28H2,1-3H3
InChIKeyBJPINNVJZKZGOK-UHFFFAOYSA-N
MW592.92 g/mol
LogP8.23
Rot. Bonds25

About 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol

3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol (PubChem CID 91319392) has the molecular formula C32H52O6SSi and a molecular weight of 592.92 g/mol. Its IUPAC name is 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol.

Molecular Properties

Compound Name3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol
PubChem CID91319392
Molecular FormulaC32H52O6SSi
Molecular Weight592.92 g/mol
Exact Mass592.33
IUPAC Name3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol
SMILESCCO[Si](CCCOCCCCCCCCOc1ccc(-c2ccc(OCCCS)cc2)cc1)(OCC)OCC
InChIInChI=1S/C32H52O6SSi/c1-4-36-40(37-5-2,38-6-3)28-14-24-33-23-11-9-7-8-10-12-25-34-31-19-15-29(16-20-31)30-17-21-32(22-18-30)35-26-13-27-39/h15-22,39H,4-14,23-28H2,1-3H3
InChIKeyBJPINNVJZKZGOK-UHFFFAOYSA-N
XLogP8.23
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.92
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane
CID 91075767
triethoxy-[3-[4-[4-[10-[(3-ethyloxetan-3-yl)methoxy]decoxy]phenyl]phenoxy]propyl]silane
CID 91076781
triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane
CID 59789592
triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane
CID 91192068
triethoxy(5-phenoxypentyl)silane
CID 69261827
triethoxy-[3-(3-triethoxysilylpropoxy)propyl]silane
CID 22616805
propan-2-ol;4-[2-(3-triethoxysilylpropoxy)ethoxy]benzaldehyde
CID 18939126
29-triethoxysilylnonacosane-1-thiol
CID 87683851
20-triethoxysilylicosane-1-thiol
CID 87684173
methane;triethoxy-[3-(2-hexadecoxyethoxy)propyl]silane
CID 161118607
toluene;3-triethoxysilylpropane-1-thiol
CID 159252127
sodium triphenyl-[4-(3-triethoxysilylpropoxy)phenyl]boranuide
CID 139829561

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol?
The IUPAC name of 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol (CID 91319392) is 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol.
What is the SMILES notation for 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol?
The canonical SMILES for 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol is CCO[Si](CCCOCCCCCCCCOc1ccc(-c2ccc(OCCCS)cc2)cc1)(OCC)OCC.
What is the InChIKey of 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol?
The InChIKey is BJPINNVJZKZGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O6SSi/c1-4-36-40(37-5-2,38-6-3)28-14-24-33-23-11-9-7-8-10-12-25-34-31-19-15-29(16-20-31)30-17-21-32(22-18-30)35-26-13-27-39/h15-22,39H,4-14,23-28H2,1-3H3.
What are the key properties of 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol?
3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol has a molecular weight of 592.92 g/mol, XLogP of 8.23, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[8-(3-triethoxysilylpropoxy)octoxy]phenyl]phenoxy]propane-1-thiol is sourced from PubChem (CID 91319392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).