ChemFOnt: Showing chemical card for 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid (CFc000161212)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:17 UTC

Chemfont ID

CFc000161212

Molecule Identification

Common Name

3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid

Definition

3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. Based on a literature review very few articles have been published on 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[5-(Prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylate	Generator

Chemical Formula

C₁₀H₈O₃S

Average Molecular Weight

208.23

Monoisotopic Molecular Weight

208.019415292

IUPAC Name

3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid

Traditional Name

3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC#CC1=CC=C(S1)C1OC1C(O)=O

InChI Identifier

InChI=1S/C10H8O3S/c1-2-3-6-4-5-7(14-6)8-9(13-8)10(11)12/h4-5,8-9H,1H3,(H,11,12)

InChI Key

QFLXVUSGJCWFJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

2,5-disubstituted thiophenes

Direct Parent

2,5-disubstituted thiophenes

Alternative Parents

Substituents

2,5-disubstituted thiophene
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Heteroaromatic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.04 g/L	ALOGPS
logP	1.93	ALOGPS
logP	2.46	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.5 m³·mol⁻¹	ChemAxon
Polarizability	21 Å³	ChemAxon
Number of Rings	2	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

HMDB0180804

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-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid (CFc000161212)

MOL for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)

3D MOL for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)

3D SDF for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)

3D-SDF for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)

PDB for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)

3D PDB for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)

SMILES for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)

INCHI for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)

Structure for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)

3D Structure for CFc000161212 (3-[5-(prop-1-yn-1-yl)thiophen-2-yl]oxirane-2-carboxylic acid)