2-[(2-aminoethanesulfonyl)sulfanyl]ethan-1-amine

• ChemBase ID: 160078
• Molecular Formular: C4H12N2O2S2
• Molecular Mass: 184.28028
• Monoisotopic Mass: 184.03401963
• SMILES: NCCSS(=O)(=O)CCN
• Canonical SMILES: NCCSS(=O)(=O)CCN
• InChI: InChI=1S/C4H12N2O2S2/c5-1-3-9-10(7,8)4-2-6/h1-6H2
• InChIKey: WCKKVBDZUVPNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethanesulfonyl)sulfanyl]ethan-1-amine
• IUPAC Traditional name: 2-[(2-aminoethanesulfonyl)sulfanyl]ethanamine
• Synonyms: 2-Amino-ethanesulfonothioic Acid S-(2-Aminoethyl) Ester Hydrochloride; AEAETS; 2-Aminoethyl 2-Aminoethanethiosulfonate Dihydrochloride

Database IDs

• CAS Number: 10027-70-0
• PubChem SID: 162254213
• PubChem CID: 437876

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.658504
• LogD (pH = 7.4): -5.393275
• Log P: -1.7579486
• Molar Refractivity: 43.6465 cm^3
• Polarizability: 18.495464 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 165-166°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A608825

The accessibility and electrostatic potential in the open and closed channel of the ACh receptor can be probed from the extracellular side of the membrane.

REFERENCES

• Pascual, J.M. & Karlin, A.: J. Gen. Physiol., 111, 717 (1998)