Thiomorpholine-3-carboxylic acid

C₅H₉NO₂SCAS 20960-92-3147.19 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine Sulfide

Properties

Molecular formula: C₅H₉NO₂S
Molar mass: 147.19 g/mol
Exact mass: 147.0354 Da
logP: -0.22Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled97.4% of notifiers
H302 Harmful if swallowed97.4% of notifiers
H312 Harmful in contact with skin97.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.4% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

20960-92-3

SMILES

O=C(O)C1CSCCN1

InChIKey

JOKIQGQOKXGHDV-UHFFFAOYSA-N

InChI

InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)

Weigh it out

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

Names and synonyms

3 names

3-Thiomorpholinecarboxylic acid
1,4-Thiomorpholine-3-carboxylic acid
(RS)-Thiomorpholine-3-carboxylic acid

Work with Thiomorpholine-3-carboxylic acid

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

L-Thioproline34592-47-766 % similar 4-Thiazolidinecarboxylic acid444-27-966 % similar Azetidine-2-carboxylic acid2133-34-855 % similar (±)-2-Azetidinecarboxylic acid2517-04-655 % similar D-Azetidine-2-carboxylic acid7729-30-855 % similar Proline147-85-352 % similar D-Proline344-25-252 % similar DL-Proline609-36-952 % similar

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

Elsewhere

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