2-(1,1-Dioxo-1lambda6-thiomorpholin-4-yl)acetic acid

C₆H₁₁NO₄SCAS 155480-08-3193.22 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfone Tertiary amine

Properties

Molecular formula: C₆H₁₁NO₄S
Molar mass: 193.22 g/mol
Exact mass: 193.0409 Da
logP: -1.20Crippen estimate
Polar surface area: 74.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

155480-08-3

SMILES

C1CS(=O)(=O)CCN1CC(=O)O

InChIKey

CEABBIBOUBCOPV-UHFFFAOYSA-N

InChI

InChI=1S/C6H11NO4S/c8-6(9)5-7-1-3-12(10,11)4-2-7/h1-5H2,(H,8,9)

Weigh it out

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

Names and synonyms

1 names

(1,1-Dioxothiomorpholino)acetic acid monohydrate

Work with 2-(1,1-Dioxo-1lambda6-thiomorpholin-4-yl)acetic 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

Dota (chelator)60239-18-164 % similar Pentetic acid67-43-662 % similar Triethylenetetraminehexaacetic acid869-52-362 % similar Ethylenediaminetetraacetic acid60-00-458 % similar Piperidin-1-yl-acetic acid3235-67-457 % similar Nitrilotriacetic acid139-13-956 % similar Bicine150-25-455 % similar PDTA1939-36-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook