methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate

C9H8O3S — CID 12533385

IUPACmethyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cccs1
InChIInChI=1S/C9H8O3S/c1-12-9(11)5-4-7(10)8-3-2-6-13-8/h2-6H,1H3/b5-4+
InChIKeyFDUROCASNUFHSA-SNAWJCMRSA-N
MW196.23 g/mol
LogP1.66
Rot. Bonds3

About methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate

methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate (PubChem CID 12533385) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
PubChem CID12533385
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Namemethyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cccs1
InChIInChI=1S/C9H8O3S/c1-12-9(11)5-4-7(10)8-3-2-6-13-8/h2-6H,1H3/b5-4+
InChIKeyFDUROCASNUFHSA-SNAWJCMRSA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
CID 43834759
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(E)-3-(5-chloro-2-methoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210726
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210959
methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate
CID 14546239
(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633
2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate
CID 2208935
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate (CID 12533385) is methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate is COC(=O)/C=C/C(=O)c1cccs1.
What is the InChIKey of methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate?
The InChIKey is FDUROCASNUFHSA-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H8O3S/c1-12-9(11)5-4-7(10)8-3-2-6-13-8/h2-6H,1H3/b5-4+.
What are the key properties of methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate?
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate has a molecular weight of 196.23 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate is sourced from PubChem (CID 12533385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).