2-isothiocyanato-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 284916
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: C(=NC1Cc2c(CC1)cccc2)=S
• Canonical SMILES: S=C=NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H11NS/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-4,11H,5-7H2
• InChIKey: CPDCVJRPTNSVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 2-isothiocyanato-1,2,3,4-tetrahydronaphthalene
• Synonyms: 2-isothiocyanato-1,2,3,4-tetrahydronaphthalene

Database IDs

• MDL Number: MFCD16705315
• PubChem SID: 180670447
• PubChem CID: 19699468

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6270087
• LogD (pH = 7.4): 3.6270087
• Log P: 3.6270087
• Molar Refractivity: 58.2775 cm^3
• Polarizability: 22.566938 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.707

Product Information

• Purity: 95%