(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one

C13H16O3S — CID 139043667

IUPAC(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one
SMILESCc1ccc([S@@](=O)C[C@@H]2OCCCC2=O)cc1
InChIInChI=1S/C13H16O3S/c1-10-4-6-11(7-5-10)17(15)9-13-12(14)3-2-8-16-13/h4-7,13H,2-3,8-9H2,1H3/t13-,17-/m0/s1
InChIKeyBRIQOLGDKROKQH-GUYCJALGSA-N
MW252.33 g/mol
LogP1.85
Rot. Bonds3

About (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one

(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one (PubChem CID 139043667) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one.

Molecular Properties

Compound Name(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one
PubChem CID139043667
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one
SMILESCc1ccc([S@@](=O)C[C@@H]2OCCCC2=O)cc1
InChIInChI=1S/C13H16O3S/c1-10-4-6-11(7-5-10)17(15)9-13-12(14)3-2-8-16-13/h4-7,13H,2-3,8-9H2,1H3/t13-,17-/m0/s1
InChIKeyBRIQOLGDKROKQH-GUYCJALGSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
Acetic acid 1-(p-tolylsulfanylcarbonyl)-butyl ester
CID 24972414
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
1-(p-Tolylsulfinyl)-pentan-2-one
CID 12729196
(5S)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 13758394
3-Methoxy-1-(4-methylbenzene-1-sulfonyl)-1-(methylsulfanyl)propan-2-one
CID 13978164
5-Ethyl-2-(4-methylphenyl)sulfonyloxane
CID 85264948
(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
CID 102089669
(1S,5R)-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350296
(1R,5S)-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350298

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one?
The IUPAC name of (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one (CID 139043667) is (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one.
What is the SMILES notation for (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one?
The canonical SMILES for (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one is Cc1ccc([S@@](=O)C[C@@H]2OCCCC2=O)cc1.
What is the InChIKey of (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one?
The InChIKey is BRIQOLGDKROKQH-GUYCJALGSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10-4-6-11(7-5-10)17(15)9-13-12(14)3-2-8-16-13/h4-7,13H,2-3,8-9H2,1H3/t13-,17-/m0/s1.
What are the key properties of (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one?
(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one has a molecular weight of 252.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one is sourced from PubChem (CID 139043667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).