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

C22H27BrOSSi — CID 140813650

IUPAC[2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane
SMILESCc1ccccc1-c1c(Br)sc2ccc(CO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C22H27BrOSSi/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
InChIKeyXPTCVOBIIIVHTC-UHFFFAOYSA-N
MW447.51 g/mol
LogP8.16
Rot. Bonds4

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

[2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 140813650) has the molecular formula C22H27BrOSSi and a molecular weight of 447.51 g/mol. Its IUPAC name is [2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID140813650
Molecular FormulaC22H27BrOSSi
Molecular Weight447.51 g/mol
Exact Mass446.07
IUPAC Name[2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane
SMILESCc1ccccc1-c1c(Br)sc2ccc(CO[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C22H27BrOSSi/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
InChIKeyXPTCVOBIIIVHTC-UHFFFAOYSA-N
XLogP8.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 58.16
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 [2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane (CID 140813650) is [2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane is Cc1ccccc1-c1c(Br)sc2ccc(CO[Si](C)(C)C(C)(C)C)cc12.
What is the InChIKey of [2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is XPTCVOBIIIVHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrOSSi/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 [2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane?
[2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 447.51 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 140813650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).