2-isothiocyanato-2,3-dihydro-1H-indene

• ChemBase ID: 74120
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: N(=C=S)C1Cc2c(cccc2)C1
• Canonical SMILES: S=C=NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C10H9NS/c12-7-11-10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-6H2
• InChIKey: CZURARUOQAYJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-2,3-dihydro-1H-indene
• IUPAC Traditional name: 2-isothiocyanato-2,3-dihydro-1H-indene
• Synonyms: Indane-2-isothiocyanate 95+%

Database IDs

• MDL Number: MFCD01313225
• PubChem SID: 162039039
• PubChem CID: 2736623

CALCULATED PROPERTIES

• Acid pKa: 17.242723
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.18244
• LogD (pH = 7.4): 3.18244
• Log P: 3.18244
• Molar Refractivity: 53.6765 cm^3
• Polarizability: 20.718733 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant