2-[(2-aminoethyl)disulfanyl]ethan-1-amine

• ChemBase ID: 121367
• Molecular Formular: C4H12N2S2
• Molecular Mass: 152.28148
• Monoisotopic Mass: 152.04419039
• SMILES: S(SCCN)CCN
• Canonical SMILES: NCCSSCCN
• InChI: InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2
• InChIKey: APQPRKLAWCIJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)disulfanyl]ethan-1-amine
• IUPAC Traditional name: cystamine
• Synonyms: 2,2'-Dithiobisethanamine; 2-Aminoethyl disulfide; Decarboxycystine; Cystamine; 2,2'-disulfanediyldiethanamine

Database IDs

• CAS Number: 51-85-4
• PubChem SID: 162215720
• PubChem CID: 2915
• CHEMBL: 61350
• Chemspider ID: 2812
• Unique Ingredient Identifier: R110LV8L02
• Wikipedia Title: Cystamine

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

Physical Property

• Solubility: Miscible in water; Soluble in Ethanol
• Apperance: Viscous oil
• Boiling Point: Decomposes

Safety Information

• Safety Statements: R