(1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol

C12H22OS — CID 134845265

IUPAC(1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol
SMILESCSC[C@@H]1[C@H]2CC[C@](C)([C@H](C)C2)[C@H]1O
InChIInChI=1S/C12H22OS/c1-8-6-9-4-5-12(8,2)11(13)10(9)7-14-3/h8-11,13H,4-7H2,1-3H3/t8-,9+,10-,11+,12-/m1/s1
InChIKeyWRTHIQWLLYQTGZ-CSYMLDBXSA-N
MW214.37 g/mol
LogP2.78
Rot. Bonds2

About (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol

(1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol (PubChem CID 134845265) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol
PubChem CID134845265
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name(1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol
SMILESCSC[C@@H]1[C@H]2CC[C@](C)([C@H](C)C2)[C@H]1O
InChIInChI=1S/C12H22OS/c1-8-6-9-4-5-12(8,2)11(13)10(9)7-14-3/h8-11,13H,4-7H2,1-3H3/t8-,9+,10-,11+,12-/m1/s1
InChIKeyWRTHIQWLLYQTGZ-CSYMLDBXSA-N
XLogP2.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol with MolForge

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Related Compounds

(1s,2s,3s,5r)-6,6-Dimethyl-2-(sulfanylmethyl)bicyclo[3.1.1]heptan-3-ol
CID 129882010
3,3-Dimethylbicyclo[2.2.2]octan-2-ol
CID 73822230
1,4,5-Trimethyl-7-thiabicyclo[2.2.2]octane-2-ol
CID 102085916
8-Methyl-5-methylsulfanylmethyl-3-thiabicyclo[3.3.1]nonan-6-ol
CID 129741856
7,7-Dimethyl-2-[(2-hydroxyethylthio)-methyl]bicyclo[3.1.1]heptan-2-ol
CID 129768705
(1s,2r,3s,5r)-6,6-Dimethyl-2-(sulfanylmethyl)bicyclo[3.1.1]heptan-3-ol
CID 129882021
10-Acetylthiopinan-3-ol
CID 129882024
10-Thiopinan-3-ol
CID 129882027
(1R,2R,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol
CID 134845105
(1R,2S,3S,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol
CID 134861319
(1R,2R,3S,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol
CID 134861412
1,6-Dimethylbicyclo[2.2.2]octan-2-ol
CID 18521546

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol?
The IUPAC name of (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol (CID 134845265) is (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol.
What is the SMILES notation for (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol?
The canonical SMILES for (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol is CSC[C@@H]1[C@H]2CC[C@](C)([C@H](C)C2)[C@H]1O.
What is the InChIKey of (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol?
The InChIKey is WRTHIQWLLYQTGZ-CSYMLDBXSA-N. The full InChI is InChI=1S/C12H22OS/c1-8-6-9-4-5-12(8,2)11(13)10(9)7-14-3/h8-11,13H,4-7H2,1-3H3/t8-,9+,10-,11+,12-/m1/s1.
What are the key properties of (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol?
(1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol has a molecular weight of 214.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,6R)-1,6-dimethyl-3-(methylsulfanylmethyl)bicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 134845265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).