(2-isothiocyanatoethyl)dimethylamine

• ChemBase ID: 229076
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: C(=S)=NCCN(C)C
• Canonical SMILES: CN(CCN=C=S)C
• InChI: InChI=1S/C5H10N2S/c1-7(2)4-3-6-5-8/h3-4H2,1-2H3
• InChIKey: XNBOXPBFVNNCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isothiocyanatoethyl)dimethylamine
• IUPAC Traditional name: (2-isothiocyanatoethyl)dimethylamine
• Synonyms: (2-Isothiocyanato-ethyl)-dimethyl-amine

Database IDs

• CAS Number: 7097-89-4
• MDL Number: MFCD03147279
• PubChem SID: 164284986
• PubChem CID: 3853726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4902388
• LogD (pH = 7.4): 0.28265816
• Log P: 1.0882946
• Molar Refractivity: 39.3482 cm^3
• Polarizability: 15.354995 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 1.031

Product Information

• Purity: 95%