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

C13H16O3S — CID 11536147

IUPAC(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
SMILESCc1ccc([S@](=O)C[C@H]2OC(=O)C[C@@H]2C)cc1
InChIInChI=1S/C13H16O3S/c1-9-3-5-11(6-4-9)17(15)8-12-10(2)7-13(14)16-12/h3-6,10,12H,7-8H2,1-2H3/t10-,12+,17+/m0/s1
InChIKeyVOSIZXUACUMVDG-GSDQYQHOSA-N
MW252.33 g/mol
LogP2.05
Rot. Bonds3

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

(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one (PubChem CID 11536147) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
PubChem CID11536147
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
SMILESCc1ccc([S@](=O)C[C@H]2OC(=O)C[C@@H]2C)cc1
InChIInChI=1S/C13H16O3S/c1-9-3-5-11(6-4-9)17(15)8-12-10(2)7-13(14)16-12/h3-6,10,12H,7-8H2,1-2H3/t10-,12+,17+/m0/s1
InChIKeyVOSIZXUACUMVDG-GSDQYQHOSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
Ethyl 2-tosylpropanoate
CID 10848678
tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10999613
t-butyl [(S)-p-tolylsulfinyl]acetate
CID 11118618
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one?
The IUPAC name of (4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one (CID 11536147) is (4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one?
The canonical SMILES for (4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one is Cc1ccc([S@](=O)C[C@H]2OC(=O)C[C@@H]2C)cc1.
What is the InChIKey of (4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one?
The InChIKey is VOSIZXUACUMVDG-GSDQYQHOSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-3-5-11(6-4-9)17(15)8-12-10(2)7-13(14)16-12/h3-6,10,12H,7-8H2,1-2H3/t10-,12+,17+/m0/s1.
What are the key properties of (4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one?
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one has a molecular weight of 252.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one is sourced from PubChem (CID 11536147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).