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

C11H22O2S — CID 134928235

IUPAC[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@H](OS(C)=O)C1
InChIInChI=1S/C11H22O2S/c1-8(2)10-6-5-9(3)11(7-10)13-14(4)12/h8-11H,5-7H2,1-4H3/t9-,10-,11-,14?/m1/s1
InChIKeyHDPWOTFJZHUUIM-POGOCJABSA-N
MW218.36 g/mol
LogP2.76
Rot. Bonds3

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

[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate (PubChem CID 134928235) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is [(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate.

Molecular Properties

Compound Name[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate
PubChem CID134928235
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@H](OS(C)=O)C1
InChIInChI=1S/C11H22O2S/c1-8(2)10-6-5-9(3)11(7-10)13-14(4)12/h8-11H,5-7H2,1-4H3/t9-,10-,11-,14?/m1/s1
InChIKeyHDPWOTFJZHUUIM-POGOCJABSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate
CID 87491817
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate
CID 59674887
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] hydrogen carbonate
CID 91473780
[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate
CID 824370
2-(3,4-dimethylcyclohexyl)oxy-4-propan-2-ylcyclohexan-1-amine
CID 64746723
[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate
CID 91139160
4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
CID 91700652
(2-methyl-5-propan-2-ylcyclohexyl) pentyl carbonate
CID 91700649
cis-(1S,5R)-2-methyl-5-propan-2-ylcyclohexan-1-ol
CID 168820123
(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate
CID 91715885
(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate
CID 91715884
cis-(1S,3R)-1-methyl-3-propan-2-ylcyclopentane;ethane;hydrofluoride
CID 169140803

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate?
The IUPAC name of [(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate (CID 134928235) is [(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate.
What is the SMILES notation for [(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate?
The canonical SMILES for [(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate is CC(C)[C@@H]1CC[C@@H](C)[C@H](OS(C)=O)C1.
What is the InChIKey of [(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate?
The InChIKey is HDPWOTFJZHUUIM-POGOCJABSA-N. The full InChI is InChI=1S/C11H22O2S/c1-8(2)10-6-5-9(3)11(7-10)13-14(4)12/h8-11H,5-7H2,1-4H3/t9-,10-,11-,14?/m1/s1.
What are the key properties of [(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate?
[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate has a molecular weight of 218.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate is sourced from PubChem (CID 134928235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).