ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate

C14H14O4S — CID 88795907

IUPACethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccccc1C=S=O)C(C)=O
InChIInChI=1S/C14H14O4S/c1-3-18-14(16)13(10(2)15)8-11-6-4-5-7-12(11)9-19-17/h4-9H,3H2,1-2H3/b13-8+
InChIKeySMOSGARGKVUWKX-MDWZMJQESA-N
MW278.33 g/mol
LogP1.59
Rot. Bonds5

About ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate

ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate (PubChem CID 88795907) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
PubChem CID88795907
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Nameethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccccc1C=S=O)C(C)=O
InChIInChI=1S/C14H14O4S/c1-3-18-14(16)13(10(2)15)8-11-6-4-5-7-12(11)9-19-17/h4-9H,3H2,1-2H3/b13-8+
InChIKeySMOSGARGKVUWKX-MDWZMJQESA-N
XLogP1.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 154127771
ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate
CID 66701907
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate
CID 2311444
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
CID 70607922
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 123980908
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate?
The IUPAC name of ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate (CID 88795907) is ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate.
What is the SMILES notation for ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate?
The canonical SMILES for ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate is CCOC(=O)/C(=C/c1ccccc1C=S=O)C(C)=O.
What is the InChIKey of ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate?
The InChIKey is SMOSGARGKVUWKX-MDWZMJQESA-N. The full InChI is InChI=1S/C14H14O4S/c1-3-18-14(16)13(10(2)15)8-11-6-4-5-7-12(11)9-19-17/h4-9H,3H2,1-2H3/b13-8+.
What are the key properties of ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate?
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate has a molecular weight of 278.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate is sourced from PubChem (CID 88795907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).