1,3-diisothiocyanatopropane

• ChemBase ID: 52015
• Molecular Formular: C5H6N2S2
• Molecular Mass: 158.24454
• Monoisotopic Mass: 157.9972402
• SMILES: C(CCN=C=S)N=C=S
• Canonical SMILES: S=C=NCCCN=C=S
• InChI: InChI=1S/C5H6N2S2/c8-4-6-2-1-3-7-5-9/h1-3H2
• InChIKey: HSFDFWROECINQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diisothiocyanatopropane
• IUPAC Traditional name: 1,3-diisothiocyanatopropane
• Synonyms: 1,3-Propylene diisothiocyanate

Database IDs

• CAS Number: 109704-32-7
• MDL Number: MFCD08461845
• PubChem SID: 162056778
• PubChem CID: 123529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.027735
• LogD (pH = 7.4): 2.027735
• Log P: 2.027735
• Molar Refractivity: 45.5546 cm^3
• Polarizability: 17.700449 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147°C/10mm
• Density: 1.21

Safety Information

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

Product Information

• Purity: 98%