ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate

C8H12O4S — CID 21059172

IUPACethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate
SMILESCCOC(=O)/C(=C/O)C(=O)CSC
InChIInChI=1S/C8H12O4S/c1-3-12-8(11)6(4-9)7(10)5-13-2/h4,9H,3,5H2,1-2H3/b6-4+
InChIKeyCVJFPNGGDQSWRZ-GQCTYLIASA-N
MW204.25 g/mol
LogP0.92
Rot. Bonds5

About ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate

ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate (PubChem CID 21059172) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate
PubChem CID21059172
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Nameethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate
SMILESCCOC(=O)/C(=C/O)C(=O)CSC
InChIInChI=1S/C8H12O4S/c1-3-12-8(11)6(4-9)7(10)5-13-2/h4,9H,3,5H2,1-2H3/b6-4+
InChIKeyCVJFPNGGDQSWRZ-GQCTYLIASA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
CID 57253712
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate
CID 22887569
ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate
CID 58713915
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
CID 89407556
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
CID 159370772
CID 159370772

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate (CID 21059172) is ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate is CCOC(=O)/C(=C/O)C(=O)CSC.
What is the InChIKey of ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate?
The InChIKey is CVJFPNGGDQSWRZ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O4S/c1-3-12-8(11)6(4-9)7(10)5-13-2/h4,9H,3,5H2,1-2H3/b6-4+.
What are the key properties of ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate?
ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate has a molecular weight of 204.25 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 21059172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).