tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane

C25H37IOSSi — CID 69474847

IUPACtert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccccc1C(CCCI)C1(Cc2cccs2)CCC1
InChIInChI=1S/C25H37IOSSi/c1-24(2,3)29(4,5)27-23-14-7-6-12-21(23)22(13-8-17-26)25(15-10-16-25)19-20-11-9-18-28-20/h6-7,9,11-12,14,18,22H,8,10,13,15-17,19H2,1-5H3
InChIKeyMBKQMNPIXCHJGG-UHFFFAOYSA-N
MW540.63 g/mol
LogP8.84
Rot. Bonds9

About tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane

tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane (PubChem CID 69474847) has the molecular formula C25H37IOSSi and a molecular weight of 540.63 g/mol. Its IUPAC name is tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane
PubChem CID69474847
Molecular FormulaC25H37IOSSi
Molecular Weight540.63 g/mol
Exact Mass540.14
IUPAC Nametert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccccc1C(CCCI)C1(Cc2cccs2)CCC1
InChIInChI=1S/C25H37IOSSi/c1-24(2,3)29(4,5)27-23-14-7-6-12-21(23)22(13-8-17-26)25(15-10-16-25)19-20-11-9-18-28-20/h6-7,9,11-12,14,18,22H,8,10,13,15-17,19H2,1-5H3
InChIKeyMBKQMNPIXCHJGG-UHFFFAOYSA-N
XLogP8.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane (CID 69474847) is tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccccc1C(CCCI)C1(Cc2cccs2)CCC1.
What is the InChIKey of tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane?
The InChIKey is MBKQMNPIXCHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37IOSSi/c1-24(2,3)29(4,5)27-23-14-7-6-12-21(23)22(13-8-17-26)25(15-10-16-25)19-20-11-9-18-28-20/h6-7,9,11-12,14,18,22H,8,10,13,15-17,19H2,1-5H3.
What are the key properties of tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane?
tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane has a molecular weight of 540.63 g/mol, XLogP of 8.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[4-iodo-1-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]phenoxy]-dimethylsilane is sourced from PubChem (CID 69474847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).