3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C14H19NO3S — CID 171960274

IUPAC3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C)c(C2(O)CC3CCC(C2)S3=O)cn1
InChIInChI=1S/C14H19NO3S/c1-9-5-13(18-2)15-8-12(9)14(16)6-10-3-4-11(7-14)19(10)17/h5,8,10-11,16H,3-4,6-7H2,1-2H3
InChIKeyLOSCXTDDFJWOME-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.66
Rot. Bonds2

About 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171960274) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171960274
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C)c(C2(O)CC3CCC(C2)S3=O)cn1
InChIInChI=1S/C14H19NO3S/c1-9-5-13(18-2)15-8-12(9)14(16)6-10-3-4-11(7-14)19(10)17/h5,8,10-11,16H,3-4,6-7H2,1-2H3
InChIKeyLOSCXTDDFJWOME-UHFFFAOYSA-N
XLogP1.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171960274) is 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is COc1cc(C)c(C2(O)CC3CCC(C2)S3=O)cn1.
What is the InChIKey of 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is LOSCXTDDFJWOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9-5-13(18-2)15-8-12(9)14(16)6-10-3-4-11(7-14)19(10)17/h5,8,10-11,16H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 281.38 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171960274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).