1-(isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene

• ChemBase ID: 81417
• Molecular Formular: C13H17NS
• Molecular Mass: 219.34578
• Monoisotopic Mass: 219.10817055
• SMILES: N(=C=S)Cc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: S=C=NCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C13H17NS/c1-8-9(2)11(4)13(6-14-7-15)12(5)10(8)3/h6H2,1-5H3
• InChIKey: ASPUMCKFQVUOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene
• IUPAC Traditional name: 1-(isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene
• Synonyms: 2,3,4,5,6-pentamethylbenzyl isothiocyanate

Database IDs

• MDL Number: MFCD00046819
• PubChem SID: 162068536
• PubChem CID: 2777300

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.36123
• LogD (pH = 7.4): 5.36123
• Log P: 5.36123
• Molar Refractivity: 71.1477 cm^3
• Polarizability: 26.757008 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false