ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate

C10H12O4S — CID 100936986

IUPACethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)[C@H](O)C(=O)Cc1cccs1
InChIInChI=1S/C10H12O4S/c1-2-14-10(13)9(12)8(11)6-7-4-3-5-15-7/h3-5,9,12H,2,6H2,1H3/t9-/m1/s1
InChIKeyNVCIYRMLECAXPL-SECBINFHSA-N
MW228.27 g/mol
LogP0.78
Rot. Bonds5

About ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate

ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate (PubChem CID 100936986) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate
PubChem CID100936986
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Nameethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)[C@H](O)C(=O)Cc1cccs1
InChIInChI=1S/C10H12O4S/c1-2-14-10(13)9(12)8(11)6-7-4-3-5-15-7/h3-5,9,12H,2,6H2,1H3/t9-/m1/s1
InChIKeyNVCIYRMLECAXPL-SECBINFHSA-N
XLogP0.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate (CID 100936986) is ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate is CCOC(=O)[C@H](O)C(=O)Cc1cccs1.
What is the InChIKey of ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is NVCIYRMLECAXPL-SECBINFHSA-N. The full InChI is InChI=1S/C10H12O4S/c1-2-14-10(13)9(12)8(11)6-7-4-3-5-15-7/h3-5,9,12H,2,6H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate?
ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 228.27 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 100936986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).