3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C22H24O2S — CID 171953749

IUPAC3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCC1(C)c2ccccc2-c2ccc(C3(O)CC4CCC(C3)S4=O)cc21
InChIInChI=1S/C22H24O2S/c1-21(2)19-6-4-3-5-17(19)18-10-7-14(11-20(18)21)22(23)12-15-8-9-16(13-22)25(15)24/h3-7,10-11,15-16,23H,8-9,12-13H2,1-2H3
InChIKeyOAQZLLGUKVJSIT-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.25
Rot. Bonds1

About 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171953749) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171953749
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Name3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCC1(C)c2ccccc2-c2ccc(C3(O)CC4CCC(C3)S4=O)cc21
InChIInChI=1S/C22H24O2S/c1-21(2)19-6-4-3-5-17(19)18-10-7-14(11-20(18)21)22(23)12-15-8-9-16(13-22)25(15)24/h3-7,10-11,15-16,23H,8-9,12-13H2,1-2H3
InChIKeyOAQZLLGUKVJSIT-UHFFFAOYSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171953749) is 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is CC1(C)c2ccccc2-c2ccc(C3(O)CC4CCC(C3)S4=O)cc21.
What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is OAQZLLGUKVJSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2S/c1-21(2)19-6-4-3-5-17(19)18-10-7-14(11-20(18)21)22(23)12-15-8-9-16(13-22)25(15)24/h3-7,10-11,15-16,23H,8-9,12-13H2,1-2H3.
What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 352.50 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethylfluoren-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171953749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).