S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate

C12H16O2S — CID 11608270

IUPACS-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C12H16O2S/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-/m0/s1
InChIKeyAGLPVZIZUJHJOQ-ONGXEEELSA-N
MW224.32 g/mol
LogP2.64
Rot. Bonds4

About S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate

S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate (PubChem CID 11608270) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
PubChem CID11608270
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC NameS-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C12H16O2S/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-/m0/s1
InChIKeyAGLPVZIZUJHJOQ-ONGXEEELSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 10976082
Stk329392
CID 11041240
Ethyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 249268
(2S,3S)-3-Hydroxy-2-methyl-3-phenylpropanoic acid
CID 10943052
(2R,3S)-3-Hydroxy-2-methyl-3-phenylpropanoic Acid
CID 11116642
(2S,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 12411523
1-Phenyl-2-(methylthio)ethanol
CID 3014579
2-Butanone, 4-hydroxy-4-phenyl-
CID 10920854
4-Hydroxy-3-methyl-4-phenyl-2-butanone
CID 12644628
2-(Hydroxy-phenyl-methyl)-cyclohexanone
CID 566736
Methyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 6421447
1-Hydroxy-1-phenyl-3-hexadecanone
CID 131751841

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The IUPAC name of S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate (CID 11608270) is S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate.
What is the SMILES notation for S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The canonical SMILES for S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate is CCSC(=O)[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The InChIKey is AGLPVZIZUJHJOQ-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate?
S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate has a molecular weight of 224.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate is sourced from PubChem (CID 11608270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).