2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid

C9H8O5S — CID 122197592

IUPAC2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid
SMILESO=C(O)C(=O)CCOC(=O)c1cccs1
InChIInChI=1S/C9H8O5S/c10-6(8(11)12)3-4-14-9(13)7-2-1-5-15-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyFECYLAFUHOHZSF-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.95
Rot. Bonds5

About 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid

2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid (PubChem CID 122197592) has the molecular formula C9H8O5S and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid.

Molecular Properties

Compound Name2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid
PubChem CID122197592
Molecular FormulaC9H8O5S
Molecular Weight228.22 g/mol
Exact Mass228.01
IUPAC Name2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid
SMILESO=C(O)C(=O)CCOC(=O)c1cccs1
InChIInChI=1S/C9H8O5S/c10-6(8(11)12)3-4-14-9(13)7-2-1-5-15-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyFECYLAFUHOHZSF-UHFFFAOYSA-N
XLogP0.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-thenoate
CID 76052
Butyl 2-thenoate
CID 91997
2,3-Bis(thiophene-2-carbonyloxy)butanedioic acid
CID 44347645
2-Thiophenecarboxylic acid, propyl ester
CID 573763
(2R,3R)-2,3-bis(thiophene-2-carbonyloxy)butanedioic acid
CID 493813
4-Fluoropentyl thiophene-2-carboxylate
CID 138725768
Isopropyl 2-thiophenecarboxylate
CID 573764
Hexyl 2-thiophenecarboxylate
CID 574113
2-Thiophenecarboxylic acid, pentyl ester
CID 574114
(3e)-2-Oxo-4-[(Thiophen-2-Ylcarbonyl)oxy]but-3-Enoic Acid
CID 121595963
[(2S)-1-fluoropropan-2-yl] thiophene-2-carboxylate
CID 177853292
Thietan-3-yl thiophene-2-carboxylate
CID 725336

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid?
The IUPAC name of 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid (CID 122197592) is 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid.
What is the SMILES notation for 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid?
The canonical SMILES for 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid is O=C(O)C(=O)CCOC(=O)c1cccs1.
What is the InChIKey of 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid?
The InChIKey is FECYLAFUHOHZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5S/c10-6(8(11)12)3-4-14-9(13)7-2-1-5-15-7/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid?
2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid has a molecular weight of 228.22 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(thiophene-2-carbonyloxy)butanoic acid is sourced from PubChem (CID 122197592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).