3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C18H20O3S — CID 171957356

IUPAC3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc2cc(C3(O)CC4CCC(C3)S4=O)ccc2c1
InChIInChI=1S/C18H20O3S/c1-21-15-5-3-12-8-14(4-2-13(12)9-15)18(19)10-16-6-7-17(11-18)22(16)20/h2-5,8-9,16-17,19H,6-7,10-11H2,1H3
InChIKeyHRKKEMNOCLQENR-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.11
Rot. Bonds2

About 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171957356) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171957356
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc2cc(C3(O)CC4CCC(C3)S4=O)ccc2c1
InChIInChI=1S/C18H20O3S/c1-21-15-5-3-12-8-14(4-2-13(12)9-15)18(19)10-16-6-7-17(11-18)22(16)20/h2-5,8-9,16-17,19H,6-7,10-11H2,1H3
InChIKeyHRKKEMNOCLQENR-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171957356) is 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is COc1ccc2cc(C3(O)CC4CCC(C3)S4=O)ccc2c1.
What is the InChIKey of 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is HRKKEMNOCLQENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-21-15-5-3-12-8-14(4-2-13(12)9-15)18(19)10-16-6-7-17(11-18)22(16)20/h2-5,8-9,16-17,19H,6-7,10-11H2,1H3.
What are the key properties of 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 316.42 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171957356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).