3-Ethynylthiophene

C₆H₄SCAS 67237-53-0108.16 g/mol

Open in Covalent MOL file

Alkyne

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

Danger

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage97.6% of notifiers
H335 May cause respiratory irritation97.6% 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, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

67237-53-0

SMILES

C#CC1=CSC=C1

InChIKey

MJHLPKWONJUCFK-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-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

3-Thiophenecarbonitrile1641-09-452 % similar 1,4-Diethynylbenzene935-14-848 % similar 3-[2-(Trimethylsilyl)ethynyl]thiophene130995-13-043 % similar Phenylacetylene536-74-342 % similar 1,3,5-Triethynylbenzene7567-63-741 % similar 1,3-Diethynylbenzene1785-61-140 % similar 3,3'-Bithiophene3172-56-339 % similar 4-Ethynylpyridine2510-22-738 % similar

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

Same formula

2-Ethynylthiophene4298-52-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook