(1S)-2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfinate

C17H26O2SCAS 1517-82-4294.45 g/mol

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Properties

Molecular formula
C17H26O2S
Molar mass
294.45 g/mol
Exact mass
294.1654 Da
logP
4.50Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1517-82-4
SMILES
CC1CCC([C@H](C1)OS(=O)C2=CC=C(C=C2)C)C(C)C
InChIKey
NQICGNSARVCSGJ-UPSPKRPTSA-N
InChI
InChI=1S/C17H26O2S/c1-12(2)16-10-7-14(4)11-17(16)19-20(18)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14?,16?,17-,20?/m0/s1

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Names and synonyms

1 names
  • (1R,2S,5R)-(-)-Menthyl (S)-P-toluenesulfinate

Work with (1S)-2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfinate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1S,2R,5S)-(+)-Menthyl (R)-P-toluenesulfinate91796-57-5Stereoisomer

Similar compounds

Menthyl acetate16409-45-341 % similar Menthyl acetate2623-23-641 % similar (±)-Menthyl acetate89-48-541 % similar (-)-Menthyl chloroformate14602-86-940 % similar (+)-Menthyl chloroformate7635-54-340 % similar (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2,2-dihydroxyacetate111969-64-338 % similar (-)-Menthoxyacetyl chloride15356-62-438 % similar (-)-Menthyl glyoxylate26315-61-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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