(1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

C11H20O3S — CID 15828690

IUPAC(1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@]1(O)CS(C)(=O)=O
InChIInChI=1S/C11H20O3S/c1-10(2)8-4-5-9(6-8)11(10,12)7-15(3,13)14/h8-9,12H,4-7H2,1-3H3/t8-,9+,11-/m0/s1
InChIKeyPRHGYCRUASLSJT-NGZCFLSTSA-N
MW232.34 g/mol
LogP1.22
Rot. Bonds2

About (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

(1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 15828690) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID15828690
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name(1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@]1(O)CS(C)(=O)=O
InChIInChI=1S/C11H20O3S/c1-10(2)8-4-5-9(6-8)11(10,12)7-15(3,13)14/h8-9,12H,4-7H2,1-3H3/t8-,9+,11-/m0/s1
InChIKeyPRHGYCRUASLSJT-NGZCFLSTSA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,4R)-2-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-ol
CID 11008359
(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 85385549
7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol
CID 79331786
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
4-(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol
CID 72785049
3,3-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol;methylsilane
CID 123489658
2-(methanesulfonamido)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 47389054
1-(methylsulfonylmethyl)bicyclo[1.1.1]pentane
CID 174156092
N-[(1S,2S,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]butanamide
CID 129405852
(1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 40720953
2,2,3,3-tetramethylbicyclo[2.1.1]hexane
CID 123143747

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 15828690) is (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@H]2CC[C@H](C2)[C@@]1(O)CS(C)(=O)=O.
What is the InChIKey of (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is PRHGYCRUASLSJT-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H20O3S/c1-10(2)8-4-5-9(6-8)11(10,12)7-15(3,13)14/h8-9,12H,4-7H2,1-3H3/t8-,9+,11-/m0/s1.
What are the key properties of (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 232.34 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-3,3-dimethyl-2-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 15828690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).