methyl (E)-4-thiophen-2-ylbut-3-enoate

C9H10O2S — CID 56835726

IUPACmethyl (E)-4-thiophen-2-ylbut-3-enoate
SMILESCOC(=O)C/C=C/c1cccs1
InChIInChI=1S/C9H10O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h2-5,7H,6H2,1H3/b4-2+
InChIKeyYEEUDUZBKRFTFT-DUXPYHPUSA-N
MW182.24 g/mol
LogP2.32
Rot. Bonds3

About methyl (E)-4-thiophen-2-ylbut-3-enoate

methyl (E)-4-thiophen-2-ylbut-3-enoate (PubChem CID 56835726) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is methyl (E)-4-thiophen-2-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-thiophen-2-ylbut-3-enoate
PubChem CID56835726
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Namemethyl (E)-4-thiophen-2-ylbut-3-enoate
SMILESCOC(=O)C/C=C/c1cccs1
InChIInChI=1S/C9H10O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h2-5,7H,6H2,1H3/b4-2+
InChIKeyYEEUDUZBKRFTFT-DUXPYHPUSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-thiophen-2-ylbut-3-enoate?
The IUPAC name of methyl (E)-4-thiophen-2-ylbut-3-enoate (CID 56835726) is methyl (E)-4-thiophen-2-ylbut-3-enoate.
What is the SMILES notation for methyl (E)-4-thiophen-2-ylbut-3-enoate?
The canonical SMILES for methyl (E)-4-thiophen-2-ylbut-3-enoate is COC(=O)C/C=C/c1cccs1.
What is the InChIKey of methyl (E)-4-thiophen-2-ylbut-3-enoate?
The InChIKey is YEEUDUZBKRFTFT-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H10O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h2-5,7H,6H2,1H3/b4-2+.
What are the key properties of methyl (E)-4-thiophen-2-ylbut-3-enoate?
methyl (E)-4-thiophen-2-ylbut-3-enoate has a molecular weight of 182.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-thiophen-2-ylbut-3-enoate is sourced from PubChem (CID 56835726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).