2-thiophen-2-ylbutyl 2-methylprop-2-enoate

C12H16O2S — CID 56999397

IUPAC2-thiophen-2-ylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)c1cccs1
InChIInChI=1S/C12H16O2S/c1-4-10(11-6-5-7-15-11)8-14-12(13)9(2)3/h5-7,10H,2,4,8H2,1,3H3
InChIKeyNAJIVZAYGWPMSE-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.36
Rot. Bonds5

About 2-thiophen-2-ylbutyl 2-methylprop-2-enoate

2-thiophen-2-ylbutyl 2-methylprop-2-enoate (PubChem CID 56999397) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-thiophen-2-ylbutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-thiophen-2-ylbutyl 2-methylprop-2-enoate
PubChem CID56999397
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name2-thiophen-2-ylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)c1cccs1
InChIInChI=1S/C12H16O2S/c1-4-10(11-6-5-7-15-11)8-14-12(13)9(2)3/h5-7,10H,2,4,8H2,1,3H3
InChIKeyNAJIVZAYGWPMSE-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.36
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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Related Compounds

[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 2-methylprop-2-enoate
CID 86183810
3-thiophen-2-ylpentanal
CID 83827070
2-methylprop-2-enoyloxymethyl thiophene-2-carboxylate
CID 20673042
[2-phenyl-3-tris(trimethylsilyloxy)silylpropyl] 2-methylprop-2-enoate
CID 148549656
2-thiophen-2-ylsulfonylethyl 2-methylprop-2-enoate
CID 171762676
4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
CID 21182205
(2-ethylphenyl)methyl 2-methylprop-2-enoate
CID 22748890
2-isocyanobutyl 2-methylprop-2-enoate
CID 141496484
3-acetyloxy-2-thiophen-2-ylpropanoic acid
CID 91051599
triethyl(2-methylprop-2-enoyloxymethyl)phosphanium
CID 18683050
ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate
CID 103257818
2-(2-thiophen-2-ylbutyl)benzoic acid
CID 23341830

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylbutyl 2-methylprop-2-enoate?
The IUPAC name of 2-thiophen-2-ylbutyl 2-methylprop-2-enoate (CID 56999397) is 2-thiophen-2-ylbutyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-thiophen-2-ylbutyl 2-methylprop-2-enoate?
The canonical SMILES for 2-thiophen-2-ylbutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)c1cccs1.
What is the InChIKey of 2-thiophen-2-ylbutyl 2-methylprop-2-enoate?
The InChIKey is NAJIVZAYGWPMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-10(11-6-5-7-15-11)8-14-12(13)9(2)3/h5-7,10H,2,4,8H2,1,3H3.
What are the key properties of 2-thiophen-2-ylbutyl 2-methylprop-2-enoate?
2-thiophen-2-ylbutyl 2-methylprop-2-enoate has a molecular weight of 224.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylbutyl 2-methylprop-2-enoate is sourced from PubChem (CID 56999397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).