CAS 14226-97-2 | 3-Thiomorpholinecarboxylic acid, 5-oxo- | CAS Number 14226-97-2

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14226-97-2 | 3-Thiomorpholinecarboxylic acid, 5-oxo-

CAS No: 14226-97-2 Catalog No: AG001I2H MDL No:MFCD00671711

Product Description

Catalog Number:

AG001I2H

Chemical Name:

3-Thiomorpholinecarboxylic acid, 5-oxo-

CAS Number:

14226-97-2

Molecular Formula:

C5H7NO3S

Molecular Weight:

161.1790

MDL Number:

MFCD00671711

IUPAC Name:

5-oxothiomorpholine-3-carboxylic acid

InChI:

InChI=1S/C5H7NO3S/c7-4-2-10-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)

InChI Key:

ZCITVSIKDJSWSS-UHFFFAOYSA-N

SMILES:

O=C1CSCC(N1)C(=O)O

Properties

Complexity:

170

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

161.015g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

161.175g/mol

Monoisotopic Mass:

161.015g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

91.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.4

Literature

Title	Journal
Characterizing degradation products of peptides containing N-terminal Cys residues by (off-line high-performance liquid chromatography)/matrix-assisted laser desorption/ionization quadrupole time-of-flight measurements.	Rapid communications in mass spectrometry : RCM 20030101