4H-Cyclopenta[2,1-B:3,4-B']dithiophen-4-one

C9H4OS2CAS 25796-77-4192.25 g/mol

Open in Covalent MOL file
SOS
Ketone

Properties

Molecular formula
C9H4OS2
Molar mass
192.25 g/mol
Exact mass
191.9704 Da
logP
3.02Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

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
25796-77-4
SMILES
C1=CSC2=C1C(=O)C3=C2SC=C3
InChIKey
HFIUHKXJUKKOIZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H4OS2/c10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H

Weigh it out

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Work with 4H-Cyclopenta[2,1-B:3,4-B']dithiophen-4-one

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

Benzo[1,2-B:4,5-B']dithiophene-4,8-dione32281-36-058 % similar Anthraquinone84-65-143 % similar 2-Thienyl ketone704-38-141 % similar 3-Benzoyl-2-thiophenecarboxylic acid30006-03-239 % similar 2-Amino-3-thiophenecarboxamide14080-51-439 % similar Bianthrone434-85-538 % similar Fluorenone486-25-938 % similar 2-Bromo-3-thiophenecarboxylic acid24287-95-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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