3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C17H26OSSi — CID 171955564

IUPAC3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESC[Si](C)(C)c1cccc(C2(O)CC3CCCC(C2)S3)c1
InChIInChI=1S/C17H26OSSi/c1-20(2,3)16-9-4-6-13(10-16)17(18)11-14-7-5-8-15(12-17)19-14/h4,6,9-10,14-15,18H,5,7-8,11-12H2,1-3H3
InChIKeyQOGMEQCXSAFWPV-UHFFFAOYSA-N
MW306.55 g/mol
LogP3.87
Rot. Bonds2

About 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171955564) has the molecular formula C17H26OSSi and a molecular weight of 306.55 g/mol. Its IUPAC name is 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171955564
Molecular FormulaC17H26OSSi
Molecular Weight306.55 g/mol
Exact Mass306.15
IUPAC Name3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESC[Si](C)(C)c1cccc(C2(O)CC3CCCC(C2)S3)c1
InChIInChI=1S/C17H26OSSi/c1-20(2,3)16-9-4-6-13(10-16)17(18)11-14-7-5-8-15(12-17)19-14/h4,6,9-10,14-15,18H,5,7-8,11-12H2,1-3H3
InChIKeyQOGMEQCXSAFWPV-UHFFFAOYSA-N
XLogP3.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
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 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171955564) is 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is C[Si](C)(C)c1cccc(C2(O)CC3CCCC(C2)S3)c1.
What is the InChIKey of 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is QOGMEQCXSAFWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OSSi/c1-20(2,3)16-9-4-6-13(10-16)17(18)11-14-7-5-8-15(12-17)19-14/h4,6,9-10,14-15,18H,5,7-8,11-12H2,1-3H3.
What are the key properties of 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 306.55 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171955564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).