{amino[(2-carboxy-2-chloroethyl)sulfanyl]methylidene}azanium chloride

• ChemBase ID: 160222
• Molecular Formular: C4H8Cl2N2O2S
• Molecular Mass: 219.08952
• Monoisotopic Mass: 217.96835387
• SMILES: NC(=[NH2+])SCC(Cl)C(=O)O.[Cl-]
• Canonical SMILES: OC(=O)C(CSC(=[NH2+])N)Cl.[Cl-]
• InChI: InChI=1S/C4H7ClN2O2S.ClH/c5-2(3(8)9)1-10-4(6)7;/h2H,1H2,(H3,6,7)(H,8,9);1H
• InChIKey: WHSGRJMDFWVKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[(2-carboxy-2-chloroethyl)sulfanyl]methylidene}azanium chloride
• IUPAC Traditional name: {amino[(2-carboxy-2-chloroethyl)sulfanyl]methylidene}azanium chloride
• Synonyms: 3-[(Aminoiminomethyl)thio]-2-chloro-propanoic Acid Hydrochloride

Database IDs

• CAS Number: 54598-78-6
• PubChem SID: 162254357
• PubChem CID: 71313287

CALCULATED PROPERTIES

• Acid pKa: 3.6193144
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1414337
• LogD (pH = 7.4): -1.1370649
• Log P: -1.1369835
• Molar Refractivity: 51.1557 cm^3
• Polarizability: 15.876707 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true