[1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane

C18H25IOSSi — CID 91206884

IUPAC[1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(C=CI)Cc1cc2ccccc2s1
InChIInChI=1S/C18H25IOSSi/c1-18(2,3)22(4,5)20-15(10-11-19)13-16-12-14-8-6-7-9-17(14)21-16/h6-12,15H,13H2,1-5H3
InChIKeyYZGVWNBFXOXBFH-UHFFFAOYSA-N
MW444.45 g/mol
LogP6.78
Rot. Bonds5

About [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane

[1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 91206884) has the molecular formula C18H25IOSSi and a molecular weight of 444.45 g/mol. Its IUPAC name is [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID91206884
Molecular FormulaC18H25IOSSi
Molecular Weight444.45 g/mol
Exact Mass444.04
IUPAC Name[1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(C=CI)Cc1cc2ccccc2s1
InChIInChI=1S/C18H25IOSSi/c1-18(2,3)22(4,5)20-15(10-11-19)13-16-12-14-8-6-7-9-17(14)21-16/h6-12,15H,13H2,1-5H3
InChIKeyYZGVWNBFXOXBFH-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 56.78
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 [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 91206884) is [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC(C=CI)Cc1cc2ccccc2s1.
What is the InChIKey of [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is YZGVWNBFXOXBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IOSSi/c1-18(2,3)22(4,5)20-15(10-11-19)13-16-12-14-8-6-7-9-17(14)21-16/h6-12,15H,13H2,1-5H3.
What are the key properties of [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
[1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 444.45 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 91206884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).