3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol

C22H24O3SSi — CID 67215543

IUPAC3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol
SMILESCCO[Si](OCC)(c1ccccc1)c1cccc(S)c1Oc1ccccc1
InChIInChI=1S/C22H24O3SSi/c1-3-23-27(24-4-2,19-14-9-6-10-15-19)21-17-11-16-20(26)22(21)25-18-12-7-5-8-13-18/h5-17,26H,3-4H2,1-2H3
InChIKeyQBRAHNQKACLEGZ-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.40
Rot. Bonds8

About 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol

3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol (PubChem CID 67215543) has the molecular formula C22H24O3SSi and a molecular weight of 396.58 g/mol. Its IUPAC name is 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol.

Molecular Properties

Compound Name3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol
PubChem CID67215543
Molecular FormulaC22H24O3SSi
Molecular Weight396.58 g/mol
Exact Mass396.12
IUPAC Name3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol
SMILESCCO[Si](OCC)(c1ccccc1)c1cccc(S)c1Oc1ccccc1
InChIInChI=1S/C22H24O3SSi/c1-3-23-27(24-4-2,19-14-9-6-10-15-19)21-17-11-16-20(26)22(21)25-18-12-7-5-8-13-18/h5-17,26H,3-4H2,1-2H3
InChIKeyQBRAHNQKACLEGZ-UHFFFAOYSA-N
XLogP4.40
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol?
The IUPAC name of 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol (CID 67215543) is 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol.
What is the SMILES notation for 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol?
The canonical SMILES for 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol is CCO[Si](OCC)(c1ccccc1)c1cccc(S)c1Oc1ccccc1.
What is the InChIKey of 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol?
The InChIKey is QBRAHNQKACLEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3SSi/c1-3-23-27(24-4-2,19-14-9-6-10-15-19)21-17-11-16-20(26)22(21)25-18-12-7-5-8-13-18/h5-17,26H,3-4H2,1-2H3.
What are the key properties of 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol?
3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol has a molecular weight of 396.58 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxy(phenyl)silyl]-2-phenoxybenzenethiol is sourced from PubChem (CID 67215543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).