DL-Ethionine

C₆H₁₃NO₂SCAS 67-21-0163.24 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine Sulfide

Properties

Molecular formula: C₆H₁₃NO₂S
Molar mass: 163.24 g/mol
Exact mass: 163.0667 Da
Water solubility: 1–5 g/L (17.8 °C)
logP: 0.54Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation93.1% of notifiers
H319 Causes serious eye irritation93.1% of notifiers
H335 May cause respiratory irritation93.1% of notifiers

Aggregated from 72 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

67-21-0

SMILES

CCSCCC(N)C(=O)O

InChIKey

GGLZPLKKBSSKCX-UHFFFAOYSA-N

InChI

InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)

Weigh it out

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

Names and synonyms

12 names

Homocysteine, S-ethyl-
Butyric acid, 2-amino-4-(ethylthio)-, DL-
DL-Homocysteine, S-ethyl-
Butyric acid, α-amino-γ-(ethylmercapto)-
S-Ethylhomocysteine
(±)-Ethionine
DL-2-Amino-4-(ethylthio)butyric acid
CN 8676
NSC-751
S-Ethyl-DL-homocysteine
2-Amino-4-(ethylsulfanyl)butanoic acid
2-Amino-4-ethylsulfanylbutanoic acid

Work with DL-Ethionine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ethionine13073-35-3Defined stereoisomer D-Ethionine535-32-0Defined stereoisomer

Similar compounds

Homocystine462-10-265 % similar Homocystine626-72-265 % similar DL-Homocystine870-93-965 % similar D-Methionine348-67-464 % similar (+-)-Methionine59-51-864 % similar Methionine63-68-364 % similar D-Norvaline2013-12-959 % similar Norvaline6600-40-459 % similar

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

Same formula

2,2-Diethoxythioacetamide73956-15-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook