(2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane

C14H20O2S — CID 134892782

IUPAC(2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane
SMILESCc1ccc([S@@](=O)C[C@H]2CCC[C@@H](C)O2)cc1
InChIInChI=1S/C14H20O2S/c1-11-6-8-14(9-7-11)17(15)10-13-5-3-4-12(2)16-13/h6-9,12-13H,3-5,10H2,1-2H3/t12-,13-,17+/m1/s1
InChIKeyOZAGSHMMVFUIMX-XNJGSVPQSA-N
MW252.38 g/mol
LogP3.06
Rot. Bonds3

About (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane

(2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane (PubChem CID 134892782) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane.

Molecular Properties

Compound Name(2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane
PubChem CID134892782
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name(2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane
SMILESCc1ccc([S@@](=O)C[C@H]2CCC[C@@H](C)O2)cc1
InChIInChI=1S/C14H20O2S/c1-11-6-8-14(9-7-11)17(15)10-13-5-3-4-12(2)16-13/h6-9,12-13H,3-5,10H2,1-2H3/t12-,13-,17+/m1/s1
InChIKeyOZAGSHMMVFUIMX-XNJGSVPQSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105
(1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 14936917

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane?
The IUPAC name of (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane (CID 134892782) is (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane.
What is the SMILES notation for (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane?
The canonical SMILES for (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane is Cc1ccc([S@@](=O)C[C@H]2CCC[C@@H](C)O2)cc1.
What is the InChIKey of (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane?
The InChIKey is OZAGSHMMVFUIMX-XNJGSVPQSA-N. The full InChI is InChI=1S/C14H20O2S/c1-11-6-8-14(9-7-11)17(15)10-13-5-3-4-12(2)16-13/h6-9,12-13H,3-5,10H2,1-2H3/t12-,13-,17+/m1/s1.
What are the key properties of (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane?
(2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane has a molecular weight of 252.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane is sourced from PubChem (CID 134892782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).