Thiorphan

C₁₂H₁₅NO₃SCAS 76721-89-6253.32 g/mol

Open in Covalent MOL file

Carboxylic acid Thiol

Properties

Molecular formula: C₁₂H₁₅NO₃S
Molar mass: 253.32 g/mol
Exact mass: 253.0773 Da
logP: 1.82Crippen estimate
Polar surface area: 69.9 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 6

Identifiers

CAS number

76721-89-6

SMILES

O=C(O)CN=C(O)C(CS)Cc1ccccc1

InChIKey

LJJKNPQAGWVLDQ-UHFFFAOYSA-N

InChI

InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)

Weigh it out

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

Names and synonyms

6 names

Glycine, N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-
Glycine, N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-, (±)-
N-[2-(Mercaptomethyl)-1-oxo-3-phenylpropyl]glycine
(±)-Thiorphan
DL-Thiorphan
2-[(2-Benzyl-3-sulfanylpropanoyl)amino]acetic acid

Work with Thiorphan

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

Phenylacetylglycine500-98-150 % similar Benzylsuccinic acid36092-42-949 % similar (2S)-2-(Phenylmethyl)butanedioic acid3972-36-949 % similar Benzylsuccinic acid884-33-349 % similar Benzyloxycarbonylglycine1138-80-347 % similar Alvimopan156053-89-345 % similar Methenamine hippurate5714-73-845 % similar β-Aminobenzenebutanoic acid15099-85-144 % similar

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

Same formula

(4-Hydroxy-3-methoxyphenyl)-4-morpholinylmethanethione17692-71-6 Benzylmercapturic acid19542-77-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook