[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate

C12H24O2S — CID 178184208

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate
SMILESCC[S@@](=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C12H24O2S/c1-5-15(13)14-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3/t10-,11+,12-,15+/m1/s1
InChIKeyQTZALVGDVPXDBG-ZAZJYDDPSA-N
MW232.39 g/mol
LogP3.15
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate (PubChem CID 178184208) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate
PubChem CID178184208
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate
SMILESCC[S@@](=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C12H24O2S/c1-5-15(13)14-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3/t10-,11+,12-,15+/m1/s1
InChIKeyQTZALVGDVPXDBG-ZAZJYDDPSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-trifluoromethanesulfinate
CID 11161606
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate
CID 134935222
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
(5-methyl-2-propan-2-ylcyclohexyl)oxy-di(propan-2-yl)phosphane
CID 584302
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate (CID 178184208) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate is CC[S@@](=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate?
The InChIKey is QTZALVGDVPXDBG-ZAZJYDDPSA-N. The full InChI is InChI=1S/C12H24O2S/c1-5-15(13)14-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3/t10-,11+,12-,15+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate has a molecular weight of 232.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate is sourced from PubChem (CID 178184208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).