3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C15H20O2S — CID 171958799

IUPAC3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1cccc(C)c1C1(O)CC2CCC(C1)S2=O
InChIInChI=1S/C15H20O2S/c1-10-4-3-5-11(2)14(10)15(16)8-12-6-7-13(9-15)18(12)17/h3-5,12-13,16H,6-9H2,1-2H3
InChIKeyDMUBVKUQGDUTLE-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.56
Rot. Bonds1

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

3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171958799) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171958799
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1cccc(C)c1C1(O)CC2CCC(C1)S2=O
InChIInChI=1S/C15H20O2S/c1-10-4-3-5-11(2)14(10)15(16)8-12-6-7-13(9-15)18(12)17/h3-5,12-13,16H,6-9H2,1-2H3
InChIKeyDMUBVKUQGDUTLE-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171958799) is 3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is Cc1cccc(C)c1C1(O)CC2CCC(C1)S2=O.
What is the InChIKey of 3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is DMUBVKUQGDUTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-10-4-3-5-11(2)14(10)15(16)8-12-6-7-13(9-15)18(12)17/h3-5,12-13,16H,6-9H2,1-2H3.
What are the key properties of 3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 264.39 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171958799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).