ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate

C21H22O3S2 — CID 3791082

IUPACethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C21H22O3S2/c1-3-24-20(23)19(16(2)22)21(25-14-17-10-6-4-7-11-17)26-15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyDIVGSBZZAVIUFY-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.22
Rot. Bonds9

About ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate

ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate (PubChem CID 3791082) has the molecular formula C21H22O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
PubChem CID3791082
Molecular FormulaC21H22O3S2
Molecular Weight386.54 g/mol
Exact Mass386.10
IUPAC Nameethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C21H22O3S2/c1-3-24-20(23)19(16(2)22)21(25-14-17-10-6-4-7-11-17)26-15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyDIVGSBZZAVIUFY-UHFFFAOYSA-N
XLogP5.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
CID 101018350
S-benzyl ethanethioate;propanoic acid
CID 157378732
ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
CID 59915507
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate
CID 177433644
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
CID 59166619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate (CID 3791082) is ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate is CCOC(=O)C(C(C)=O)=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate?
The InChIKey is DIVGSBZZAVIUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S2/c1-3-24-20(23)19(16(2)22)21(25-14-17-10-6-4-7-11-17)26-15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate?
ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate has a molecular weight of 386.54 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 3791082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).