3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C16H22O4S — CID 171961231

IUPAC3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C)cc(C2(O)CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H22O4S/c1-11-6-12(8-13(7-11)20-2)16(17)9-14-4-3-5-15(10-16)21(14,18)19/h6-8,14-15,17H,3-5,9-10H2,1-2H3
InChIKeyUWVJARYGXVAQPE-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.32
Rot. Bonds2

About 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961231) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171961231
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C)cc(C2(O)CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H22O4S/c1-11-6-12(8-13(7-11)20-2)16(17)9-14-4-3-5-15(10-16)21(14,18)19/h6-8,14-15,17H,3-5,9-10H2,1-2H3
InChIKeyUWVJARYGXVAQPE-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171961231) is 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is COc1cc(C)cc(C2(O)CC3CCCC(C2)S3(=O)=O)c1.
What is the InChIKey of 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is UWVJARYGXVAQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11-6-12(8-13(7-11)20-2)16(17)9-14-4-3-5-15(10-16)21(14,18)19/h6-8,14-15,17H,3-5,9-10H2,1-2H3.
What are the key properties of 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 310.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).