2-(carbamimidoylsulfanyl)ethan-1-ol

• ChemBase ID: 252891
• Molecular Formular: C3H8N2OS
• Molecular Mass: 120.17342
• Monoisotopic Mass: 120.03573389
• SMILES: C(=N)(SCCO)N
• Canonical SMILES: NC(=N)SCCO
• InChI: InChI=1S/C3H8N2OS/c4-3(5)7-2-1-6/h6H,1-2H2,(H3,4,5)
• InChIKey: CKCQXLZVTHFENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamimidoylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-(carbamimidoylsulfanyl)ethanol
• Synonyms: 2-hydroxyethyl imidothiocarbamate

Database IDs

• CAS Number: 2986-29-0
• MDL Number: MFCD00625524
• PubChem SID: 164308801
• PubChem CID: 76332

CALCULATED PROPERTIES

• Acid pKa: 15.4432335
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.950815
• LogD (pH = 7.4): -2.8807733
• Log P: -0.53632694
• Molar Refractivity: 41.4748 cm^3
• Polarizability: 11.860462 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.748

Product Information

• Purity: 95%