3-butylimino-1-thiophen-2-ylpropan-1-one

C11H15NOS — CID 91118657

IUPAC3-butylimino-1-thiophen-2-ylpropan-1-one
SMILESCCCC/N=C/CC(=O)c1cccs1
InChIInChI=1S/C11H15NOS/c1-2-3-7-12-8-6-10(13)11-5-4-9-14-11/h4-5,8-9H,2-3,6-7H2,1H3/b12-8+
InChIKeyPIZLFYHZICDVJM-XYOKQWHBSA-N
MW209.31 g/mol
LogP3.19
Rot. Bonds6

About 3-butylimino-1-thiophen-2-ylpropan-1-one

3-butylimino-1-thiophen-2-ylpropan-1-one (PubChem CID 91118657) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-butylimino-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-butylimino-1-thiophen-2-ylpropan-1-one
PubChem CID91118657
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name3-butylimino-1-thiophen-2-ylpropan-1-one
SMILESCCCC/N=C/CC(=O)c1cccs1
InChIInChI=1S/C11H15NOS/c1-2-3-7-12-8-6-10(13)11-5-4-9-14-11/h4-5,8-9H,2-3,6-7H2,1H3/b12-8+
InChIKeyPIZLFYHZICDVJM-XYOKQWHBSA-N
XLogP3.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylimino-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-butylimino-1-thiophen-2-ylpropan-1-one (CID 91118657) is 3-butylimino-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-butylimino-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-butylimino-1-thiophen-2-ylpropan-1-one is CCCC/N=C/CC(=O)c1cccs1.
What is the InChIKey of 3-butylimino-1-thiophen-2-ylpropan-1-one?
The InChIKey is PIZLFYHZICDVJM-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H15NOS/c1-2-3-7-12-8-6-10(13)11-5-4-9-14-11/h4-5,8-9H,2-3,6-7H2,1H3/b12-8+.
What are the key properties of 3-butylimino-1-thiophen-2-ylpropan-1-one?
3-butylimino-1-thiophen-2-ylpropan-1-one has a molecular weight of 209.31 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylimino-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 91118657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).