ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate

C13H16O4S — CID 134834548

IUPACethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate
SMILESCCOC(=O)C(C)(O)/C=C(\O)Sc1ccccc1
InChIInChI=1S/C13H16O4S/c1-3-17-12(15)13(2,16)9-11(14)18-10-7-5-4-6-8-10/h4-9,14,16H,3H2,1-2H3/b11-9+
InChIKeyDHLMGJSRICMOCL-PKNBQFBNSA-N
MW268.33 g/mol
LogP2.49
Rot. Bonds5

About ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate

ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate (PubChem CID 134834548) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate
PubChem CID134834548
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate
SMILESCCOC(=O)C(C)(O)/C=C(\O)Sc1ccccc1
InChIInChI=1S/C13H16O4S/c1-3-17-12(15)13(2,16)9-11(14)18-10-7-5-4-6-8-10/h4-9,14,16H,3H2,1-2H3/b11-9+
InChIKeyDHLMGJSRICMOCL-PKNBQFBNSA-N
XLogP2.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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CID 10712627
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
CID 67544354
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate
CID 71411000
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
diethyl 2-phenyl-2-prop-1-enylpropanedioate
CID 71442404
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
ethyl (2R,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
CID 125470234

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate?
The IUPAC name of ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate (CID 134834548) is ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate?
The canonical SMILES for ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate is CCOC(=O)C(C)(O)/C=C(\O)Sc1ccccc1.
What is the InChIKey of ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate?
The InChIKey is DHLMGJSRICMOCL-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-17-12(15)13(2,16)9-11(14)18-10-7-5-4-6-8-10/h4-9,14,16H,3H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate?
ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate has a molecular weight of 268.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate is sourced from PubChem (CID 134834548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).