[(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate

C17H24O5S2 — CID 134924127

IUPAC[(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate
SMILESCCC(=O)[C@@H](C(SC)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)OC(C)=O
InChIInChI=1S/C17H24O5S2/c1-6-15(19)16(12(3)22-13(4)18)17(23-5)24(20,21)14-9-7-11(2)8-10-14/h7-10,12,16-17H,6H2,1-5H3/t12-,16+,17?/m1/s1
InChIKeyVOQSHLRPTAPQPJ-KOEKDOOYSA-N
MW372.51 g/mol
LogP3.00
Rot. Bonds8

About [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate

[(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate (PubChem CID 134924127) has the molecular formula C17H24O5S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate
PubChem CID134924127
Molecular FormulaC17H24O5S2
Molecular Weight372.51 g/mol
Exact Mass372.11
IUPAC Name[(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate
SMILESCCC(=O)[C@@H](C(SC)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)OC(C)=O
InChIInChI=1S/C17H24O5S2/c1-6-15(19)16(12(3)22-13(4)18)17(23-5)24(20,21)14-9-7-11(2)8-10-14/h7-10,12,16-17H,6H2,1-5H3/t12-,16+,17?/m1/s1
InChIKeyVOQSHLRPTAPQPJ-KOEKDOOYSA-N
XLogP3.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Ethyl 2-tosylpropanoate
CID 10848678
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate
CID 12690916
Tert-butyl 2-(4-methylphenyl)sulfonylacetate
CID 11161555
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate (CID 134924127) is [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate is CCC(=O)[C@@H](C(SC)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate?
The InChIKey is VOQSHLRPTAPQPJ-KOEKDOOYSA-N. The full InChI is InChI=1S/C17H24O5S2/c1-6-15(19)16(12(3)22-13(4)18)17(23-5)24(20,21)14-9-7-11(2)8-10-14/h7-10,12,16-17H,6H2,1-5H3/t12-,16+,17?/m1/s1.
What are the key properties of [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate?
[(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate has a molecular weight of 372.51 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate is sourced from PubChem (CID 134924127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).