methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate

C13H14O4S — CID 82553734

IUPACmethyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCSc1ccc(/C(O)=C/C(=O)C(=O)OC)cc1
InChIInChI=1S/C13H14O4S/c1-3-18-10-6-4-9(5-7-10)11(14)8-12(15)13(16)17-2/h4-8,14H,3H2,1-2H3/b11-8-
InChIKeyFJHXTKHQLPCRQX-FLIBITNWSA-N
MW266.32 g/mol
LogP2.44
Rot. Bonds5

About methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 82553734) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID82553734
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCSc1ccc(/C(O)=C/C(=O)C(=O)OC)cc1
InChIInChI=1S/C13H14O4S/c1-3-18-10-6-4-9(5-7-10)11(14)8-12(15)13(16)17-2/h4-8,14H,3H2,1-2H3/b11-8-
InChIKeyFJHXTKHQLPCRQX-FLIBITNWSA-N
XLogP2.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one
CID 27280853
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550643
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11025799
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 82553734) is methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate is CCSc1ccc(/C(O)=C/C(=O)C(=O)OC)cc1.
What is the InChIKey of methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is FJHXTKHQLPCRQX-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14O4S/c1-3-18-10-6-4-9(5-7-10)11(14)8-12(15)13(16)17-2/h4-8,14H,3H2,1-2H3/b11-8-.
What are the key properties of methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 266.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 82553734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).