(2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane

C15H22O3S — CID 102094908

IUPAC(2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane
SMILESCC[C@H]1CCC[C@@H](CS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C15H22O3S/c1-3-13-5-4-6-14(18-13)11-19(16,17)15-9-7-12(2)8-10-15/h7-10,13-14H,3-6,11H2,1-2H3/t13-,14-/m0/s1
InChIKeyKZXAQDGRWUBMDM-KBPBESRZSA-N
MW282.40 g/mol
LogP3.12
Rot. Bonds4

About (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane

(2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane (PubChem CID 102094908) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name(2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane
PubChem CID102094908
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name(2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane
SMILESCC[C@H]1CCC[C@@H](CS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C15H22O3S/c1-3-13-5-4-6-14(18-13)11-19(16,17)15-9-7-12(2)8-10-15/h7-10,13-14H,3-6,11H2,1-2H3/t13-,14-/m0/s1
InChIKeyKZXAQDGRWUBMDM-KBPBESRZSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 25215941
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
2-Octoxyethylsulfonylbenzene
CID 44377556
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822
[(2R)-octan-2-yl] 4-methylbenzenesulfonate
CID 7832377
2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane?
The IUPAC name of (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane (CID 102094908) is (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane.
What is the SMILES notation for (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane?
The canonical SMILES for (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane is CC[C@H]1CCC[C@@H](CS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane?
The InChIKey is KZXAQDGRWUBMDM-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22O3S/c1-3-13-5-4-6-14(18-13)11-19(16,17)15-9-7-12(2)8-10-15/h7-10,13-14H,3-6,11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane?
(2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane has a molecular weight of 282.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane is sourced from PubChem (CID 102094908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).