2-[(2-aminoethyl)disulfanyl]ethan-1-amine; sulfuric acid

• ChemBase ID: 287161
• Molecular Formular: C4H14N2O4S3
• Molecular Mass: 250.35996
• Monoisotopic Mass: 250.01156994
• SMILES: NCCSSCCN.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NCCSSCCN
• InChI: InChI=1S/C4H12N2S2.H2O4S/c5-1-3-7-8-4-2-6;1-5(2,3)4/h1-6H2;(H2,1,2,3,4)
• InChIKey: XVCYODCCYCPADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)disulfanyl]ethan-1-amine; sulfuric acid
• IUPAC Traditional name: cystamine; sulfuric acid
• Synonyms: 2,2'-Disulfanediyldiethanamine sulfate

Database IDs

• CAS Number: 16214-16-7
• MDL Number: MFCD00060254
• PubChem SID: 180672692
• PubChem CID: 12998627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.7485113
• LogD (pH = 7.4): -5.050597
• Log P: -0.75276333
• Molar Refractivity: 43.212 cm^3
• Polarizability: 17.318829 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%