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Thiophene-3-carboxylic acid

An aromatic carboxylic acid, C5H4O2S, 128.152 g/mol.

verified record, Organic — aromatic carboxylic acid, 1 measured properties

Identifiers

Molecular formula
C₅H₄O₂S
Molecular weight
128.152 g/mol
Exact mass
127.9932 g/mol
IUPAC name
thiophene-3-carboxylic acid
SMILES
O=C(O)c1ccsc1
InChI
InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChIKey
YNVOMSDITJMNET-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

LogP
1.5measured · SangsterLogP

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
128.15 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
127.99320054 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
1.5calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
65.5 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
103calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
1calculated · reference compound database
H-bond acceptors
3calculated · reference compound database
logP
1.4463calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
37.3 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
1calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
2calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
1calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
31.2783 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.621calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
8
Total atoms, hydrogen included
12
Rings
1
Aromatic rings
1
Stereocentres
0
Formal charge
0

Functional groups

  • Carboxylic acid

    A carbon double-bonded to oxygen and bonded to an –OH group; acidic.

  • Aromatic ring (five-membered)

    A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Thiophene-3-carboxylic acid yet.

Other names for it

The systematic name on this record is thiophene-3-carboxylic acid.

The sources also call it RefChem:95479, 3-Thiophenecarboxylic acid, 3-Thenoic acid, 3-thiophenezoic acid, 3-Thienylcarboxylic acid, MFCD00005467, .beta.-Thiophenic acid, .beta.-Thiophenecarboxylic acid, CHEMBL164585, 6V3012Q6BE, NSC-66314.

Structurally related

Nothing structurally close to Thiophene-3-carboxylic acid has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Thiophene-3-carboxylic acid. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,1,1-Trifluoro-3-[(1-phenyl-1H-indazol-4-yl)amino]-2-[(propylamino)methyl]-2-propanol

used as a reactant

C₂₀H₂₃F₃N₄O, 392.425 g/mol.

1,1,1-Trifluoro-3-{[1-(4-fluorophenyl)-6-methyl-1H-indazol-4-yl]amino}-2-[(propylamino)methyl]-2-propanol

used as a reactant

C₂₁H₂₄F₄N₄O, 424.442 g/mol.

1,1,1-Trifluoro-3-{[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}-2-[(propylamino)methyl]-2-propanol

used as a reactant

C₂₀H₂₂F₄N₄O, 410.415 g/mol.

1,1,1-Trifluoro-3-[(6-methyl-1-phenyl-1H-indazol-4-yl)amino]-2-[(propylamino)methyl]-2-propanol

used as a reactant

C₂₁H₂₅F₃N₄O, 406.452 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under T

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C5H4O2S in a calculation, with every element's contribution shown.

Molarity calculator

Grams of Thiophene-3-carboxylic acid for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.