1-thiophen-2-ylprop-2-en-1-one

C7H6OS — CID 10103241

IUPAC1-thiophen-2-ylprop-2-en-1-one
SMILESC=CC(=O)c1cccs1
InChIInChI=1S/C7H6OS/c1-2-6(8)7-4-3-5-9-7/h2-5H,1H2
InChIKeyNNRUYUFRXMHMCU-UHFFFAOYSA-N
MW138.19 g/mol
LogP2.12
Rot. Bonds2

About 1-thiophen-2-ylprop-2-en-1-one

1-thiophen-2-ylprop-2-en-1-one (PubChem CID 10103241) has the molecular formula C7H6OS and a molecular weight of 138.19 g/mol. Its IUPAC name is 1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-thiophen-2-ylprop-2-en-1-one
PubChem CID10103241
Molecular FormulaC7H6OS
Molecular Weight138.19 g/mol
Exact Mass138.01
IUPAC Name1-thiophen-2-ylprop-2-en-1-one
SMILESC=CC(=O)c1cccs1
InChIInChI=1S/C7H6OS/c1-2-6(8)7-4-3-5-9-7/h2-5H,1H2
InChIKeyNNRUYUFRXMHMCU-UHFFFAOYSA-N
XLogP2.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-thiophen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-thiophen-2-ylprop-2-en-1-one (CID 10103241) is 1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-thiophen-2-ylprop-2-en-1-one is C=CC(=O)c1cccs1.
What is the InChIKey of 1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is NNRUYUFRXMHMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS/c1-2-6(8)7-4-3-5-9-7/h2-5H,1H2.
What are the key properties of 1-thiophen-2-ylprop-2-en-1-one?
1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 138.19 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 10103241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).