3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid

C10H13NO2S — CID 102073340

IUPAC3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid
SMILESCC(C)C(/N=C/c1cccs1)C(=O)O
InChIInChI=1S/C10H13NO2S/c1-7(2)9(10(12)13)11-6-8-4-3-5-14-8/h3-7,9H,1-2H3,(H,12,13)/b11-6+
InChIKeyCBDGEOQSBNGTQM-IZZDOVSWSA-N
MW211.29 g/mol
LogP2.28
Rot. Bonds4

About 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid

3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid (PubChem CID 102073340) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid
PubChem CID102073340
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid
SMILESCC(C)C(/N=C/c1cccs1)C(=O)O
InChIInChI=1S/C10H13NO2S/c1-7(2)9(10(12)13)11-6-8-4-3-5-14-8/h3-7,9H,1-2H3,(H,12,13)/b11-6+
InChIKeyCBDGEOQSBNGTQM-IZZDOVSWSA-N
XLogP2.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid?
The IUPAC name of 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid (CID 102073340) is 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid is CC(C)C(/N=C/c1cccs1)C(=O)O.
What is the InChIKey of 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid?
The InChIKey is CBDGEOQSBNGTQM-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7(2)9(10(12)13)11-6-8-4-3-5-14-8/h3-7,9H,1-2H3,(H,12,13)/b11-6+.
What are the key properties of 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid?
3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid is sourced from PubChem (CID 102073340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).