3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C17H24O4S — CID 171963550

IUPAC3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ccccc1OCCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C17H24O4S/c1-20-15-7-2-3-8-16(15)21-10-9-17(18)11-13-5-4-6-14(12-17)22(13)19/h2-3,7-8,13-14,18H,4-6,9-12H2,1H3
InChIKeyIIQPGTUXFZEVLD-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.66
Rot. Bonds5

About 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963550) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171963550
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ccccc1OCCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C17H24O4S/c1-20-15-7-2-3-8-16(15)21-10-9-17(18)11-13-5-4-6-14(12-17)22(13)19/h2-3,7-8,13-14,18H,4-6,9-12H2,1H3
InChIKeyIIQPGTUXFZEVLD-UHFFFAOYSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171963550) is 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is COc1ccccc1OCCC1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is IIQPGTUXFZEVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-20-15-7-2-3-8-16(15)21-10-9-17(18)11-13-5-4-6-14(12-17)22(13)19/h2-3,7-8,13-14,18H,4-6,9-12H2,1H3.
What are the key properties of 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 324.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).