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

C18H24ClIOSSi — CID 131736288

IUPACtert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/I)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C18H24ClIOSSi/c1-18(2,3)23(4,5)21-13(10-11-20)12-16-17(19)14-8-6-7-9-15(14)22-16/h6-11,13H,12H2,1-5H3/b11-10+
InChIKeyHAWVCZLXBGBQIN-ZHACJKMWSA-N
MW478.90 g/mol
LogP7.44
Rot. Bonds5

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

tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane (PubChem CID 131736288) has the molecular formula C18H24ClIOSSi and a molecular weight of 478.90 g/mol. Its IUPAC name is tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane
PubChem CID131736288
Molecular FormulaC18H24ClIOSSi
Molecular Weight478.90 g/mol
Exact Mass478.01
IUPAC Nametert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/I)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C18H24ClIOSSi/c1-18(2,3)23(4,5)21-13(10-11-20)12-16-17(19)14-8-6-7-9-15(14)22-16/h6-11,13H,12H2,1-5H3/b11-10+
InChIKeyHAWVCZLXBGBQIN-ZHACJKMWSA-N
XLogP7.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 57.44
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-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane (CID 131736288) is tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)OC(/C=C/I)Cc1sc2ccccc2c1Cl.
What is the InChIKey of tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane?
The InChIKey is HAWVCZLXBGBQIN-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H24ClIOSSi/c1-18(2,3)23(4,5)21-13(10-11-20)12-16-17(19)14-8-6-7-9-15(14)22-16/h6-11,13H,12H2,1-5H3/b11-10+.
What are the key properties of tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane has a molecular weight of 478.90 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-1-(3-chloro-1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 131736288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).