tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane

C22H27IOSSi — CID 140813653

IUPACtert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane
SMILESCc1ccccc1-c1c(I)sc2ccc(CO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C22H27IOSSi/c1-15-9-7-8-10-17(15)20-18-13-16(11-12-19(18)25-21(20)23)14-24-26(5,6)22(2,3)4/h7-13H,14H2,1-6H3
InChIKeyJRAAXUSHPFMBLG-UHFFFAOYSA-N
MW494.51 g/mol
LogP8.00
Rot. Bonds4

About tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane

tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane (PubChem CID 140813653) has the molecular formula C22H27IOSSi and a molecular weight of 494.51 g/mol. Its IUPAC name is tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane
PubChem CID140813653
Molecular FormulaC22H27IOSSi
Molecular Weight494.51 g/mol
Exact Mass494.06
IUPAC Nametert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane
SMILESCc1ccccc1-c1c(I)sc2ccc(CO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C22H27IOSSi/c1-15-9-7-8-10-17(15)20-18-13-16(11-12-19(18)25-21(20)23)14-24-26(5,6)22(2,3)4/h7-13H,14H2,1-6H3
InChIKeyJRAAXUSHPFMBLG-UHFFFAOYSA-N
XLogP8.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane (CID 140813653) is tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane is Cc1ccccc1-c1c(I)sc2ccc(CO[Si](C)(C)C(C)(C)C)cc12.
What is the InChIKey of tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane?
The InChIKey is JRAAXUSHPFMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IOSSi/c1-15-9-7-8-10-17(15)20-18-13-16(11-12-19(18)25-21(20)23)14-24-26(5,6)22(2,3)4/h7-13H,14H2,1-6H3.
What are the key properties of tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane?
tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane has a molecular weight of 494.51 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 140813653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).