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S-Methyl o-5-[trans-4-(trans-4-pentylcyclohexyl)cyclohexyl]pentyl dithiocarbonate

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S-Methyl o-5-[trans-4-(trans-4-pentylcyclohexyl)cyclohexyl]pentyl dithiocarbonate
SpectraBase Compound ID 5trOrTc8MLw
InChI InChI=1S/C24H44OS2/c1-3-4-6-9-20-11-15-22(16-12-20)23-17-13-21(14-18-23)10-7-5-8-19-25-24(26)27-2/h20-23H,3-19H2,1-2H3/t20-,21?,22-,23?
InChIKey JRNXRPKWCMLESU-DOBXKQIDSA-N
Mol Weight 412.7 g/mol
Molecular Formula C24H44OS2
Exact Mass 412.283358 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IPBxJv17XnC
Name S-Methyl o-5-[trans-4-(trans-4-pentylcyclohexyl)cyclohexyl]pentyl dithiocarbonate
Comments Computed using HOSE algorithm
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Exact Mass 412.283358384 u
Formula C24H44OS2
InChI InChI=1S/C24H44OS2/c1-3-4-6-9-20-11-15-22(16-12-20)23-17-13-21(14-18-23)10-7-5-8-19-25-24(26)27-2/h20-23H,3-19H2,1-2H3/t20-,21?,22-,23?
InChIKey JRNXRPKWCMLESU-DOBXKQIDSA-N
Molecular Weight 412.735 g/mol
SMILES C(=S)(SC)OCCCCCC1CCC(CC1)[C@]1(CC[C@@](CC1)(CCCCC)[H])[H]