[(2-aminoethyl)sulfanyl]sulfonic acid

• ChemBase ID: 121541
• Molecular Formular: C2H7NO3S2
• Molecular Mass: 157.21188
• Monoisotopic Mass: 156.98673509
• SMILES: S(=O)(=O)(SCCN)O
• Canonical SMILES: NCCSS(=O)(=O)O
• InChI: InChI=1S/C2H7NO3S2/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)
• InChIKey: MXTPRJXPLFGHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-aminoethyl)sulfanyl]sulfonic acid
• IUPAC Traditional name: 2-aminoethanethiosulfuric acid
• Synonyms: S-(2-aminoethyl) O-hydrogen sulfothioate

Database IDs

• PubChem SID: 162215894
• PubChem CID: 76242

CALCULATED PROPERTIES

• Acid pKa: -1.7489616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0038853
• LogD (pH = 7.4): -2.006768
• Log P: -2.0038505
• Molar Refractivity: 32.8122 cm^3
• Polarizability: 13.849443 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true