1,8-diisothiocyanatooctane

• ChemBase ID: 52005
• Molecular Formular: C10H16N2S2
• Molecular Mass: 228.37744
• Monoisotopic Mass: 228.07549052
• SMILES: C(CCCCCCCN=C=S)N=C=S
• Canonical SMILES: S=C=NCCCCCCCCN=C=S
• InChI: InChI=1S/C10H16N2S2/c13-9-11-7-5-3-1-2-4-6-8-12-10-14/h1-8H2
• InChIKey: LVGANCPXXODGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-diisothiocyanatooctane
• IUPAC Traditional name: 1,8-diisothiocyanatooctane
• Synonyms: 1,8-Octane diisothiocyanate

Database IDs

• CAS Number: 56312-14-2
• MDL Number: MFCD00041140
• PubChem SID: 162056768
• PubChem CID: 143346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3233724
• LogD (pH = 7.4): 4.3233724
• Log P: 4.3233724
• Molar Refractivity: 68.6032 cm^3
• Polarizability: 26.928865 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158°C/0.4mm
• Density: 1.07

Safety Information

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