(4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid

C9H11NO3S — CID 6001267

IUPAC(4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid
SMILESCO/N=C(\CCC(=O)O)c1cccs1
InChIInChI=1S/C9H11NO3S/c1-13-10-7(4-5-9(11)12)8-3-2-6-14-8/h2-3,6H,4-5H2,1H3,(H,11,12)/b10-7+
InChIKeyHQDSHTLDFCGASD-JXMROGBWSA-N
MW213.26 g/mol
LogP1.96
Rot. Bonds5

About (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid

(4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid (PubChem CID 6001267) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name(4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid
PubChem CID6001267
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid
SMILESCO/N=C(\CCC(=O)O)c1cccs1
InChIInChI=1S/C9H11NO3S/c1-13-10-7(4-5-9(11)12)8-3-2-6-14-8/h2-3,6H,4-5H2,1H3,(H,11,12)/b10-7+
InChIKeyHQDSHTLDFCGASD-JXMROGBWSA-N
XLogP1.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid?
The IUPAC name of (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid (CID 6001267) is (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid is CO/N=C(\CCC(=O)O)c1cccs1.
What is the InChIKey of (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid?
The InChIKey is HQDSHTLDFCGASD-JXMROGBWSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-13-10-7(4-5-9(11)12)8-3-2-6-14-8/h2-3,6H,4-5H2,1H3,(H,11,12)/b10-7+.
What are the key properties of (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid?
(4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 6001267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).