3-isothiocyanatoprop-1-yne

• ChemBase ID: 52014
• Molecular Formular: C4H3NS
• Molecular Mass: 97.13832
• Monoisotopic Mass: 96.9986201
• SMILES: C(C#C)N=C=S
• Canonical SMILES: C#CCN=C=S
• InChI: InChI=1S/C4H3NS/c1-2-3-5-4-6/h1H,3H2
• InChIKey: XCXOHPXTLZMKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanatoprop-1-yne
• IUPAC Traditional name: 3-isothiocyanatoprop-1-yne
• Synonyms: Propargyl isothiocyanate; 3-isothiocyanatoprop-1-yne

Database IDs

• CAS Number: 24309-48-6
• MDL Number: MFCD00060417
• PubChem SID: 162056777
• PubChem CID: 123411

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2977331
• LogD (pH = 7.4): 1.2977331
• Log P: 1.2977331
• Molar Refractivity: 28.9093 cm^3
• Polarizability: 10.883256 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43°C/15mm
• Density: 1.06
• Hydrophobicity(logP): 1.266

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%