3-(dimethylamino)-3-thiophen-3-ylprop-2-enal

C9H11NOS — CID 57236698

IUPAC3-(dimethylamino)-3-thiophen-3-ylprop-2-enal
SMILESCN(C)C(=CC=O)c1ccsc1
InChIInChI=1S/C9H11NOS/c1-10(2)9(3-5-11)8-4-6-12-7-8/h3-7H,1-2H3
InChIKeyMKLUTUGAMIONMH-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.85
Rot. Bonds3

About 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal

3-(dimethylamino)-3-thiophen-3-ylprop-2-enal (PubChem CID 57236698) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal.

Molecular Properties

Compound Name3-(dimethylamino)-3-thiophen-3-ylprop-2-enal
PubChem CID57236698
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name3-(dimethylamino)-3-thiophen-3-ylprop-2-enal
SMILESCN(C)C(=CC=O)c1ccsc1
InChIInChI=1S/C9H11NOS/c1-10(2)9(3-5-11)8-4-6-12-7-8/h3-7H,1-2H3
InChIKeyMKLUTUGAMIONMH-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal?
The IUPAC name of 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal (CID 57236698) is 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal.
What is the SMILES notation for 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal?
The canonical SMILES for 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal is CN(C)C(=CC=O)c1ccsc1.
What is the InChIKey of 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal?
The InChIKey is MKLUTUGAMIONMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-10(2)9(3-5-11)8-4-6-12-7-8/h3-7H,1-2H3.
What are the key properties of 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal?
3-(dimethylamino)-3-thiophen-3-ylprop-2-enal has a molecular weight of 181.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-thiophen-3-ylprop-2-enal is sourced from PubChem (CID 57236698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).