methyl 3-oxo-4-thiophen-2-ylbutanoate

C9H10O3S — CID 165358561

IUPACmethyl 3-oxo-4-thiophen-2-ylbutanoate
SMILESCOC(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C9H10O3S/c1-12-9(11)6-7(10)5-8-3-2-4-13-8/h2-4H,5-6H2,1H3
InChIKeyFDPKWBMWARQKGG-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.42
Rot. Bonds4

About methyl 3-oxo-4-thiophen-2-ylbutanoate

methyl 3-oxo-4-thiophen-2-ylbutanoate (PubChem CID 165358561) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl 3-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-thiophen-2-ylbutanoate
PubChem CID165358561
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Namemethyl 3-oxo-4-thiophen-2-ylbutanoate
SMILESCOC(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C9H10O3S/c1-12-9(11)6-7(10)5-8-3-2-4-13-8/h2-4H,5-6H2,1H3
InChIKeyFDPKWBMWARQKGG-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-2-ylpentane-2,4-dione
CID 154402079
1-thiophen-2-ylhexane-2,4-dione
CID 86201838
3-methoxy-1-thiophen-2-ylbutan-2-one
CID 79616178
5-methoxy-4-methyl-1-thiophen-2-ylpentan-2-one
CID 105088730
1-methylsulfonyl-3-thiophen-2-ylpropan-2-one
CID 62622490
4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
CID 115001827
methyl (3R)-3-amino-4-thiophen-2-ylbutanoate
CID 141263920
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
1-(2-methoxy-5-methylphenyl)-3-thiophen-2-ylpropan-2-one
CID 55078933
1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one
CID 63411637
methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate
CID 14256071
decyl 2-thiophen-2-ylacetate
CID 566129

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of methyl 3-oxo-4-thiophen-2-ylbutanoate (CID 165358561) is methyl 3-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for methyl 3-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for methyl 3-oxo-4-thiophen-2-ylbutanoate is COC(=O)CC(=O)Cc1cccs1.
What is the InChIKey of methyl 3-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is FDPKWBMWARQKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-12-9(11)6-7(10)5-8-3-2-4-13-8/h2-4H,5-6H2,1H3.
What are the key properties of methyl 3-oxo-4-thiophen-2-ylbutanoate?
methyl 3-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 198.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 165358561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).