(1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol

C17H26O4S — CID 12037360

IUPAC(1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol
SMILESCC[C@@H]1C[C@@H](O)C[C@H](C)[C@@]1(O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O4S/c1-4-14-10-15(18)9-13(3)17(14,19)11-22(20,21)16-7-5-12(2)6-8-16/h5-8,13-15,18-19H,4,9-11H2,1-3H3/t13-,14+,15-,17-/m0/s1
InChIKeyWRSXXSRASLEJRO-IVSAIRAKSA-N
MW326.46 g/mol
LogP2.32
Rot. Bonds4

About (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol

(1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol (PubChem CID 12037360) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name(1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol
PubChem CID12037360
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name(1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol
SMILESCC[C@@H]1C[C@@H](O)C[C@H](C)[C@@]1(O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O4S/c1-4-14-10-15(18)9-13(3)17(14,19)11-22(20,21)16-7-5-12(2)6-8-16/h5-8,13-15,18-19H,4,9-11H2,1-3H3/t13-,14+,15-,17-/m0/s1
InChIKeyWRSXXSRASLEJRO-IVSAIRAKSA-N
XLogP2.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol?
The IUPAC name of (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol (CID 12037360) is (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol.
What is the SMILES notation for (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol?
The canonical SMILES for (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol is CC[C@@H]1C[C@@H](O)C[C@H](C)[C@@]1(O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol?
The InChIKey is WRSXXSRASLEJRO-IVSAIRAKSA-N. The full InChI is InChI=1S/C17H26O4S/c1-4-14-10-15(18)9-13(3)17(14,19)11-22(20,21)16-7-5-12(2)6-8-16/h5-8,13-15,18-19H,4,9-11H2,1-3H3/t13-,14+,15-,17-/m0/s1.
What are the key properties of (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol?
(1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol has a molecular weight of 326.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol is sourced from PubChem (CID 12037360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).