1-isothiocyanato-3-(propan-2-yl)benzene

• ChemBase ID: 261727
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: C(=Nc1cc(C(C)C)ccc1)=S
• Canonical SMILES: S=C=Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C10H11NS/c1-8(2)9-4-3-5-10(6-9)11-7-12/h3-6,8H,1-2H3
• InChIKey: DEJVUVMZSJGRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-3-isothiocyanatobenzene
• Synonyms: 1-isothiocyanato-3-(propan-2-yl)benzene

Database IDs

• MDL Number: MFCD11193565
• PubChem SID: 164317637
• PubChem CID: 22041346

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2400784
• LogD (pH = 7.4): 4.2400804
• Log P: 4.2400804
• Molar Refractivity: 57.3117 cm^3
• Polarizability: 21.520227 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.732

Product Information

• Purity: 95%