ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate

C15H20O5S — CID 125470237

IUPACethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
SMILESCCOC(=O)[C@@](C)(Sc1ccccc1)[C@@H](O)COC(C)=O
InChIInChI=1S/C15H20O5S/c1-4-19-14(18)15(3,13(17)10-20-11(2)16)21-12-8-6-5-7-9-12/h5-9,13,17H,4,10H2,1-3H3/t13-,15-/m0/s1
InChIKeyPXLDIIJRCNPKGT-ZFWWWQNUSA-N
MW312.39 g/mol
LogP2.02
Rot. Bonds7

About ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate

ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate (PubChem CID 125470237) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
PubChem CID125470237
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Nameethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
SMILESCCOC(=O)[C@@](C)(Sc1ccccc1)[C@@H](O)COC(C)=O
InChIInChI=1S/C15H20O5S/c1-4-19-14(18)15(3,13(17)10-20-11(2)16)21-12-8-6-5-7-9-12/h5-9,13,17H,4,10H2,1-3H3/t13-,15-/m0/s1
InChIKeyPXLDIIJRCNPKGT-ZFWWWQNUSA-N
XLogP2.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
CID 125470234
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
acetic acid;ethyl acetate;methanol;toluene
CID 19857576
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
2-phenylsulfanylpropyl acetate
CID 15563434
ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
CID 13499024
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
diphenylmethanimine;ethyl acetate
CID 174383582
ethyl acetate;stilbene
CID 159556390
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate?
The IUPAC name of ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate (CID 125470237) is ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate?
The canonical SMILES for ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate is CCOC(=O)[C@@](C)(Sc1ccccc1)[C@@H](O)COC(C)=O.
What is the InChIKey of ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate?
The InChIKey is PXLDIIJRCNPKGT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H20O5S/c1-4-19-14(18)15(3,13(17)10-20-11(2)16)21-12-8-6-5-7-9-12/h5-9,13,17H,4,10H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate?
ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate has a molecular weight of 312.39 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate is sourced from PubChem (CID 125470237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).