3-isothiocyanatopentane

• ChemBase ID: 52009
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: CCC(CC)N=C=S
• Canonical SMILES: CCC(N=C=S)CC
• InChI: InChI=1S/C6H11NS/c1-3-6(4-2)7-5-8/h6H,3-4H2,1-2H3
• InChIKey: YDRYFNXKCXDLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanatopentane
• IUPAC Traditional name: 3-isothiocyanatopentane
• Synonyms: 3-Pentyl isothiocyanate

Database IDs

• CAS Number: 201224-89-7
• MDL Number: MFCD00060395
• PubChem SID: 162056772
• PubChem CID: 536578

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8880777
• LogD (pH = 7.4): 2.8880777
• Log P: 2.8880777
• Molar Refractivity: 39.5445 cm^3
• Polarizability: 15.6808815 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/25mm
• Density: 0.92

Safety Information

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

Product Information

• Purity: 98%