3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C16H22O3S — CID 171961352

IUPAC3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ccc(C2(O)CC3CCCC(C2)S3=O)c(C)c1
InChIInChI=1S/C16H22O3S/c1-11-8-12(19-2)6-7-15(11)16(17)9-13-4-3-5-14(10-16)20(13)18/h6-8,13-14,17H,3-5,9-10H2,1-2H3
InChIKeyYPXLSKRNYMZAGK-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.65
Rot. Bonds2

About 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961352) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171961352
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ccc(C2(O)CC3CCCC(C2)S3=O)c(C)c1
InChIInChI=1S/C16H22O3S/c1-11-8-12(19-2)6-7-15(11)16(17)9-13-4-3-5-14(10-16)20(13)18/h6-8,13-14,17H,3-5,9-10H2,1-2H3
InChIKeyYPXLSKRNYMZAGK-UHFFFAOYSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171961352) is 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is COc1ccc(C2(O)CC3CCCC(C2)S3=O)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is YPXLSKRNYMZAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-11-8-12(19-2)6-7-15(11)16(17)9-13-4-3-5-14(10-16)20(13)18/h6-8,13-14,17H,3-5,9-10H2,1-2H3.
What are the key properties of 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 294.42 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).