2-Ethynylthiophene

C₆H₄SCAS 4298-52-6108.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₄S
Molar mass: 108.16 g/mol
Exact mass: 108.0034 Da
logP: 1.73Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor97.6% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number

4298-52-6

SMILES

C#CC1=CC=CS1

InChIKey

LWISLHRIEATKTM-UHFFFAOYSA-N

InChI

InChI=1S/C6H4S/c1-2-6-4-3-5-7-6/h1,3-5H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-Ethynylthiophene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Thiophenecarbonitrile1003-31-252 % similar 2,2′-Bithiophene492-97-739 % similar Phenylacetylene536-74-336 % similar 2-Thiophenethiol7774-74-536 % similar 1,4-Diethynylbenzene935-14-835 % similar 2-Bromothiophene1003-09-435 % similar Thiophen-2-ol17236-58-735 % similar 1,3-Diethynylbenzene1785-61-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Ethynylthiophene67237-53-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook