butyl (E)-3-thiophen-2-ylprop-2-enoate

C11H14O2S — CID 11816644

IUPACbutyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccs1
InChIInChI=1S/C11H14O2S/c1-2-3-8-13-11(12)7-6-10-5-4-9-14-10/h4-7,9H,2-3,8H2,1H3/b7-6+
InChIKeyOYMYFHYKODAGPS-VOTSOKGWSA-N
MW210.30 g/mol
LogP3.10
Rot. Bonds5

About butyl (E)-3-thiophen-2-ylprop-2-enoate

butyl (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 11816644) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is butyl (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID11816644
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namebutyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccs1
InChIInChI=1S/C11H14O2S/c1-2-3-8-13-11(12)7-6-10-5-4-9-14-10/h4-7,9H,2-3,8H2,1H3/b7-6+
InChIKeyOYMYFHYKODAGPS-VOTSOKGWSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl (E)-3-thiophen-2-ylprop-2-enoate 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 butyl (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of butyl (E)-3-thiophen-2-ylprop-2-enoate (CID 11816644) is butyl (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for butyl (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for butyl (E)-3-thiophen-2-ylprop-2-enoate is CCCCOC(=O)/C=C/c1cccs1.
What is the InChIKey of butyl (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is OYMYFHYKODAGPS-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-3-8-13-11(12)7-6-10-5-4-9-14-10/h4-7,9H,2-3,8H2,1H3/b7-6+.
What are the key properties of butyl (E)-3-thiophen-2-ylprop-2-enoate?
butyl (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 210.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 11816644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).