2-(carbamimidoylsulfanyl)acetic acid hydrochloride

• ChemBase ID: 37500
• Molecular Formular: C3H7ClN2O2S
• Molecular Mass: 170.61788
• Monoisotopic Mass: 169.99167615
• SMILES: NC(=N)SCC(=O)O.Cl
• Canonical SMILES: OC(=O)CSC(=N)N.Cl
• InChI: InChI=1S/C3H6N2O2S.ClH/c4-3(5)8-1-2(6)7;/h1H2,(H3,4,5)(H,6,7);1H
• InChIKey: DZLYRGFLNXMMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamimidoylsulfanyl)acetic acid hydrochloride
• IUPAC Traditional name: (carbamimidoylsulfanyl)acetic acid hydrochloride
• Synonyms: {[Amino(imino)methyl]thio}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD12028171
• PubChem SID: 161000807
• PubChem CID: 44828589

CALCULATED PROPERTIES

• Acid pKa: 3.7850306
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0716903
• LogD (pH = 7.4): -2.0651677
• Log P: -2.0651388
• Molar Refractivity: 41.2115 cm^3
• Polarizability: 11.846718 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false