3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one

C9H11NOS — CID 602399

IUPAC3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cccs1
InChIInChI=1S/C9H11NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-7H,1-2H3
InChIKeyNXYSVZGMDFMOJJ-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.01
Rot. Bonds3

About 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one

3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 602399) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID602399
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cccs1
InChIInChI=1S/C9H11NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-7H,1-2H3
InChIKeyNXYSVZGMDFMOJJ-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one (CID 602399) is 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one is CN(C)C=CC(=O)c1cccs1.
What is the InChIKey of 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is NXYSVZGMDFMOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-7H,1-2H3.
What are the key properties of 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one?
3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 181.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 602399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).