1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid, hydrobromide (1:1), (8S)-

C₇H₁₂BrNO₂S₂CAS 75776-79-3286.20 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine Sulfide

Properties

Molecular formula: C₇H₁₂BrNO₂S₂
Molar mass: 286.20 g/mol
Exact mass: 284.9493 Da
logP: 1.19Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Danger

H315 Causes skin irritation90.9% of notifiers
H317 May cause an allergic skin reaction90.9% of notifiers
H318 Causes serious eye damage90.9% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, P501

Identifiers

CAS number

75776-79-3

SMILES

Br.O=C(O)[C@@H]1CC2(CN1)SCCS2

InChIKey

DXALUCGGSBGKIY-JEDNCBNOSA-N

InChI

InChI=1S/C7H11NO2S2.BrH/c9-6(10)5-3-7(4-8-5)11-1-2-12-7;/h5,8H,1-4H2,(H,9,10);1H/t5-;/m0./s1

Weigh it out

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

Names and synonyms

2 names

1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid, hydrobromide, (S)-
1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-

Work with 1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid, hydrobromide (1:1), (8S)-

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

Thiomorpholine-3-carboxylic acid20960-92-341 % similar L-Thioproline34592-47-739 % similar 4-Thiazolidinecarboxylic acid444-27-939 % similar L-5,5-Dimethylthiazolidine-4-carboxylic acid72778-00-839 % similar Azetidine-2-carboxylic acid2133-34-839 % similar (±)-2-Azetidinecarboxylic acid2517-04-639 % similar D-Azetidine-2-carboxylic acid7729-30-839 % similar Proline147-85-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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