(2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane

C13H18O2S — CID 134931204

IUPAC(2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane
SMILESCc1ccc([S@@](=O)C[C@H]2CC[C@@H](C)O2)cc1
InChIInChI=1S/C13H18O2S/c1-10-3-7-13(8-4-10)16(14)9-12-6-5-11(2)15-12/h3-4,7-8,11-12H,5-6,9H2,1-2H3/t11-,12-,16+/m1/s1
InChIKeyJQPDWTJVULQTDT-HSMVNMDESA-N
MW238.35 g/mol
LogP2.67
Rot. Bonds3

About (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane

(2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane (PubChem CID 134931204) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane.

Molecular Properties

Compound Name(2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane
PubChem CID134931204
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane
SMILESCc1ccc([S@@](=O)C[C@H]2CC[C@@H](C)O2)cc1
InChIInChI=1S/C13H18O2S/c1-10-3-7-13(8-4-10)16(14)9-12-6-5-11(2)15-12/h3-4,7-8,11-12H,5-6,9H2,1-2H3/t11-,12-,16+/m1/s1
InChIKeyJQPDWTJVULQTDT-HSMVNMDESA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane with MolForge

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Related Compounds

1,1-Dioxo-1lambda6-thiolan-3-yl 4-methylbenzene-1-sulfonate
CID 3113012
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
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
tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10999613
t-butyl [(S)-p-tolylsulfinyl]acetate
CID 11118618
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane?
The IUPAC name of (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane (CID 134931204) is (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane.
What is the SMILES notation for (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane?
The canonical SMILES for (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane is Cc1ccc([S@@](=O)C[C@H]2CC[C@@H](C)O2)cc1.
What is the InChIKey of (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane?
The InChIKey is JQPDWTJVULQTDT-HSMVNMDESA-N. The full InChI is InChI=1S/C13H18O2S/c1-10-3-7-13(8-4-10)16(14)9-12-6-5-11(2)15-12/h3-4,7-8,11-12H,5-6,9H2,1-2H3/t11-,12-,16+/m1/s1.
What are the key properties of (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane?
(2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane has a molecular weight of 238.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane is sourced from PubChem (CID 134931204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).