ChemFOnt: Showing chemical card for 3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid (CFc000160173)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:35 UTC

Chemfont ID

CFc000160173

Molecule Identification

Common Name

3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid

Definition

3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on 3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoate	Generator

Chemical Formula

C₁₀H₁₀O₃S

Average Molecular Weight

210.25

Monoisotopic Molecular Weight

210.035065356

IUPAC Name

3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid

Traditional Name

3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC#CC1=CC=C(S1)C(O)CC(O)=O

InChI Identifier

InChI=1S/C10H10O3S/c1-2-3-7-4-5-9(14-7)8(11)6-10(12)13/h4-5,8,11H,6H2,1H3,(H,12,13)

InChI Key

AMHDHQDMTUKTJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

2,5-disubstituted thiophene
Beta-hydroxy acid
Heteroaromatic compound
Thiophene
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.01	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.68 m³·mol⁻¹	ChemAxon
Polarizability	21.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0179765

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid (CFc000160173)

MOL for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)

3D MOL for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)

3D SDF for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)

3D-SDF for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)

PDB for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)

3D PDB for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)

SMILES for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)

INCHI for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)

Structure for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)

3D Structure for CFc000160173 (3-hydroxy-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid)