tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane

C22H29ClOSSi — CID 68938362

IUPACtert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane
SMILESCC(C)(Cc1ccc2ccc3sc(Cl)cc3c2c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H29ClOSSi/c1-21(2,3)26(6,7)24-22(4,5)14-15-8-9-16-10-11-19-18(17(16)12-15)13-20(23)25-19/h8-13H,14H2,1-7H3
InChIKeyJQBYNXGULHACCV-UHFFFAOYSA-N
MW405.08 g/mol
LogP8.05
Rot. Bonds4

About tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane

tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane (PubChem CID 68938362) has the molecular formula C22H29ClOSSi and a molecular weight of 405.08 g/mol. Its IUPAC name is tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane
PubChem CID68938362
Molecular FormulaC22H29ClOSSi
Molecular Weight405.08 g/mol
Exact Mass404.14
IUPAC Nametert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane
SMILESCC(C)(Cc1ccc2ccc3sc(Cl)cc3c2c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H29ClOSSi/c1-21(2,3)26(6,7)24-22(4,5)14-15-8-9-16-10-11-19-18(17(16)12-15)13-20(23)25-19/h8-13H,14H2,1-7H3
InChIKeyJQBYNXGULHACCV-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.08
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane (CID 68938362) is tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane is CC(C)(Cc1ccc2ccc3sc(Cl)cc3c2c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane?
The InChIKey is JQBYNXGULHACCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClOSSi/c1-21(2,3)26(6,7)24-22(4,5)14-15-8-9-16-10-11-19-18(17(16)12-15)13-20(23)25-19/h8-13H,14H2,1-7H3.
What are the key properties of tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane?
tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane has a molecular weight of 405.08 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(2-chlorobenzo[e][1]benzothiol-8-yl)-2-methylpropan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 68938362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).