(1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane

C15H17F3O3S — CID 101168680

IUPAC(1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)[C@H]2CC[C@]3(C)OC[C@@]2(C(F)(F)F)O3)cc1
InChIInChI=1S/C15H17F3O3S/c1-10-3-5-11(6-4-10)22(19)12-7-8-13(2)20-9-14(12,21-13)15(16,17)18/h3-6,12H,7-9H2,1-2H3/t12-,13+,14+,22?/m0/s1
InChIKeyFWURXPNTBVJGAX-NWJYKLHGSA-N
MW334.36 g/mol
LogP3.33
Rot. Bonds2

About (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane

(1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 101168680) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID101168680
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Name(1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)[C@H]2CC[C@]3(C)OC[C@@]2(C(F)(F)F)O3)cc1
InChIInChI=1S/C15H17F3O3S/c1-10-3-5-11(6-4-10)22(19)12-7-8-13(2)20-9-14(12,21-13)15(16,17)18/h3-6,12H,7-9H2,1-2H3/t12-,13+,14+,22?/m0/s1
InChIKeyFWURXPNTBVJGAX-NWJYKLHGSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10708053
(1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10780420
(1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10802860
(1R,2R,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfinylmethyl]-6,8-dioxabicyclo[3.2.1]octane
CID 101025301
8-[4-(Trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
CID 69192341
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
CID 69194000
(1R,2R,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10827944
(1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
CID 90661825
(5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
CID 366362
3-(Benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
CID 494894
1-(4-Methylphenyl)sulfinyl-2,7,10-trioxadispiro[2.2.46.23]dodecane
CID 12182740
[(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate
CID 10068114

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane (CID 101168680) is (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane is Cc1ccc(S(=O)[C@H]2CC[C@]3(C)OC[C@@]2(C(F)(F)F)O3)cc1.
What is the InChIKey of (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is FWURXPNTBVJGAX-NWJYKLHGSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-10-3-5-11(6-4-10)22(19)12-7-8-13(2)20-9-14(12,21-13)15(16,17)18/h3-6,12H,7-9H2,1-2H3/t12-,13+,14+,22?/m0/s1.
What are the key properties of (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane?
(1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 334.36 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 101168680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).