[(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate

C12H14O3S — CID 122182401

IUPAC[(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate
SMILESCS/C=C/C(=O)OC[C@H](O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-16-8-7-12(14)15-9-11(13)10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/b8-7+/t11-/m0/s1
InChIKeyPWKCZCDJWGKWSE-AEZGRPFRSA-N
MW238.31 g/mol
LogP2.14
Rot. Bonds5

About [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate

[(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate (PubChem CID 122182401) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate
PubChem CID122182401
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name[(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate
SMILESCS/C=C/C(=O)OC[C@H](O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-16-8-7-12(14)15-9-11(13)10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/b8-7+/t11-/m0/s1
InChIKeyPWKCZCDJWGKWSE-AEZGRPFRSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate?
The IUPAC name of [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate (CID 122182401) is [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate is CS/C=C/C(=O)OC[C@H](O)c1ccccc1.
What is the InChIKey of [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate?
The InChIKey is PWKCZCDJWGKWSE-AEZGRPFRSA-N. The full InChI is InChI=1S/C12H14O3S/c1-16-8-7-12(14)15-9-11(13)10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/b8-7+/t11-/m0/s1.
What are the key properties of [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate?
[(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate has a molecular weight of 238.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 122182401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).