N-(2-isothiocyanatoethyl)methanesulfonamide

• ChemBase ID: 268854
• Molecular Formular: C4H8N2O2S2
• Molecular Mass: 180.24852
• Monoisotopic Mass: 180.00271951
• SMILES: S(=O)(=O)(NCCN=C=S)C
• Canonical SMILES: S=C=NCCNS(=O)(=O)C
• InChI: InChI=1S/C4H8N2O2S2/c1-10(7,8)6-3-2-5-4-9/h6H,2-3H2,1H3
• InChIKey: AAZVAWKFTJNUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-isothiocyanatoethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-isothiocyanatoethyl)methanesulfonamide
• Synonyms: N-(2-isothiocyanatoethyl)methanesulfonamide

Database IDs

• MDL Number: MFCD12135310
• PubChem SID: 164324764
• PubChem CID: 43546101

CALCULATED PROPERTIES

• Acid pKa: 10.836084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41345012
• LogD (pH = 7.4): -0.41358927
• Log P: -0.41344833
• Molar Refractivity: 42.3237 cm^3
• Polarizability: 17.341835 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.179

Product Information

• Purity: 95%