methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate

C15H18O4S — CID 11369889

IUPACmethyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCOC=C1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O4S/c1-11-3-5-13(6-4-11)20(17)14-10-19-8-7-12(14)9-15(16)18-2/h3-6,10,12H,7-9H2,1-2H3/t12-,20-/m0/s1
InChIKeyTUAQUWUMGNUYJL-YUNKPMOVSA-N
MW294.37 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate

methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate (PubChem CID 11369889) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate
PubChem CID11369889
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCOC=C1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O4S/c1-11-3-5-13(6-4-11)20(17)14-10-19-8-7-12(14)9-15(16)18-2/h3-6,10,12H,7-9H2,1-2H3/t12-,20-/m0/s1
InChIKeyTUAQUWUMGNUYJL-YUNKPMOVSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
Methyl 4-(p-toluene-sulphonyl)-butanoate
CID 21671020
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566
ethyl (1R,2S,3R)-2-methyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 12170679
dimethyl (1R,2R)-4-(4-methylphenyl)sulfonylcyclohex-4-ene-1,2-dicarboxylate
CID 12457105
Methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate
CID 12592290
Ethyl 2-(4-methylphenyl)sulfonylbutanoate
CID 13172877
Methyl 3-methyl-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutanoate
CID 13554631
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate (CID 11369889) is methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate is COC(=O)C[C@@H]1CCOC=C1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate?
The InChIKey is TUAQUWUMGNUYJL-YUNKPMOVSA-N. The full InChI is InChI=1S/C15H18O4S/c1-11-3-5-13(6-4-11)20(17)14-10-19-8-7-12(14)9-15(16)18-2/h3-6,10,12H,7-9H2,1-2H3/t12-,20-/m0/s1.
What are the key properties of methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate?
methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate has a molecular weight of 294.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate is sourced from PubChem (CID 11369889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).