4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid

C9H11NO3S — CID 6897070

IUPAC4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid
SMILESO=C(O)CCCc1ccc(/C=N/O)s1
InChIInChI=1S/C9H11NO3S/c11-9(12)3-1-2-7-4-5-8(14-7)6-10-13/h4-6,13H,1-3H2,(H,11,12)/b10-6+
InChIKeyOCAUUNNQCUCBSM-UXBLZVDNSA-N
MW213.26 g/mol
LogP1.96
Rot. Bonds5

About 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid

4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid (PubChem CID 6897070) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid
PubChem CID6897070
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid
SMILESO=C(O)CCCc1ccc(/C=N/O)s1
InChIInChI=1S/C9H11NO3S/c11-9(12)3-1-2-7-4-5-8(14-7)6-10-13/h4-6,13H,1-3H2,(H,11,12)/b10-6+
InChIKeyOCAUUNNQCUCBSM-UXBLZVDNSA-N
XLogP1.96
TPSA69.89 Ų
H-Bond Donors2
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 ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid?
The IUPAC name of 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid (CID 6897070) is 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid is O=C(O)CCCc1ccc(/C=N/O)s1.
What is the InChIKey of 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid?
The InChIKey is OCAUUNNQCUCBSM-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-9(12)3-1-2-7-4-5-8(14-7)6-10-13/h4-6,13H,1-3H2,(H,11,12)/b10-6+.
What are the key properties of 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid?
4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-hydroxyiminomethyl]thiophen-2-yl]butanoic acid is sourced from PubChem (CID 6897070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).