3,4-Dithia-7H-cyclopenta[A]pentalene

C₉H₆S₂CAS 389-58-2178.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₆S₂
Molar mass: 178.27 g/mol
Exact mass: 177.9911 Da
logP: 3.38Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

389-58-2

SMILES

C1C2=C(C3=C1C=CS3)SC=C2

InChIKey

UITASDKJJNYORO-UHFFFAOYSA-N

InChI

InChI=1S/C9H6S2/c1-3-10-8-6(1)5-7-2-4-11-9(7)8/h1-4H,5H2

Weigh it out

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

Work with 3,4-Dithia-7H-cyclopenta[A]pentalene

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

4,9-Dihydro-S-indaceno[1,2-B:5,6-B']dithiophene1209012-31-668 % similar (2-Bromothien-3-yl)methanol70260-16-141 % similar 3,3'-Dibromo-2,2'-bithiophene51751-44-139 % similar 2-Bromo-3-(bromomethyl)thiophene40032-76-638 % similar Thieno(3,2-b)thiophene251-41-235 % similar Bicyclo(4.1.0)hepta-1,3,5-triene4646-69-935 % similar 9,10-Dihydroanthracene613-31-035 % similar 4H-Cyclopenta[2,1-B:3,4-B']dithiophen-4-one25796-77-435 % similar

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

Elsewhere

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