[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate

C17H26O2S — CID 10613745

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate
SMILESCc1ccc([S@@](=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=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+/m1/s1
InChIKeyNQICGNSARVCSGJ-ASKNOMKYSA-N
MW294.46 g/mol
LogP4.50
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate (PubChem CID 10613745) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate
PubChem CID10613745
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate
SMILESCc1ccc([S@@](=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=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+/m1/s1
InChIKeyNQICGNSARVCSGJ-ASKNOMKYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate (CID 10613745) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate is Cc1ccc([S@@](=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate?
The InChIKey is NQICGNSARVCSGJ-ASKNOMKYSA-N. The full InChI is 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+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-methylbenzenesulfinate has a molecular weight of 294.46 g/mol, XLogP of 4.50, 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)-4-methylbenzenesulfinate is sourced from PubChem (CID 10613745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).