methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate

C10H12O3S — CID 23655644

IUPACmethyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate
SMILESC=CCC(O)(C(=O)OC)c1cccs1
InChIInChI=1S/C10H12O3S/c1-3-6-10(12,9(11)13-2)8-5-4-7-14-8/h3-5,7,12H,1,6H2,2H3
InChIKeyHZZUWSHFNQQKCQ-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate

methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate (PubChem CID 23655644) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate
PubChem CID23655644
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Namemethyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate
SMILESC=CCC(O)(C(=O)OC)c1cccs1
InChIInChI=1S/C10H12O3S/c1-3-6-10(12,9(11)13-2)8-5-4-7-14-8/h3-5,7,12H,1,6H2,2H3
InChIKeyHZZUWSHFNQQKCQ-UHFFFAOYSA-N
XLogP1.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate?
The IUPAC name of methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate (CID 23655644) is methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate.
What is the SMILES notation for methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate?
The canonical SMILES for methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate is C=CCC(O)(C(=O)OC)c1cccs1.
What is the InChIKey of methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate?
The InChIKey is HZZUWSHFNQQKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-3-6-10(12,9(11)13-2)8-5-4-7-14-8/h3-5,7,12H,1,6H2,2H3.
What are the key properties of methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate?
methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate has a molecular weight of 212.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-thiophen-2-ylpent-4-enoate is sourced from PubChem (CID 23655644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).