1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol

C22H42O2SSi2 — CID 158499918

IUPAC1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol
SMILESCCCCCC(O)SCC[Si](C)(CC(CC)c1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C22H42O2SSi2/c1-7-9-11-16-22(23)25-17-18-27(6,24-26(3,4)5)19-20(8-2)21-14-12-10-13-15-21/h10,12-15,20,22-23H,7-9,11,16-19H2,1-6H3
InChIKeyQTOSQPMEUGAOCN-UHFFFAOYSA-N
MW426.82 g/mol
LogP7.24
Rot. Bonds14

About 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol

1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol (PubChem CID 158499918) has the molecular formula C22H42O2SSi2 and a molecular weight of 426.82 g/mol. Its IUPAC name is 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol.

Molecular Properties

Compound Name1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol
PubChem CID158499918
Molecular FormulaC22H42O2SSi2
Molecular Weight426.82 g/mol
Exact Mass426.24
IUPAC Name1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol
SMILESCCCCCC(O)SCC[Si](C)(CC(CC)c1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C22H42O2SSi2/c1-7-9-11-16-22(23)25-17-18-27(6,24-26(3,4)5)19-20(8-2)21-14-12-10-13-15-21/h10,12-15,20,22-23H,7-9,11,16-19H2,1-6H3
InChIKeyQTOSQPMEUGAOCN-UHFFFAOYSA-N
XLogP7.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.82
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol?
The IUPAC name of 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol (CID 158499918) is 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol.
What is the SMILES notation for 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol?
The canonical SMILES for 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol is CCCCCC(O)SCC[Si](C)(CC(CC)c1ccccc1)O[Si](C)(C)C.
What is the InChIKey of 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol?
The InChIKey is QTOSQPMEUGAOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2SSi2/c1-7-9-11-16-22(23)25-17-18-27(6,24-26(3,4)5)19-20(8-2)21-14-12-10-13-15-21/h10,12-15,20,22-23H,7-9,11,16-19H2,1-6H3.
What are the key properties of 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol?
1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol has a molecular weight of 426.82 g/mol, XLogP of 7.24, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-(2-phenylbutyl)-trimethylsilyloxysilyl]ethylsulfanyl]hexan-1-ol is sourced from PubChem (CID 158499918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).