1-(2-isothiocyanatoethyl)-2-methyl-1H-indole

• ChemBase ID: 115670
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: n1(c(cc2c1cccc2)C)CCN=C=S
• Canonical SMILES: S=C=NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C12H12N2S/c1-10-8-11-4-2-3-5-12(11)14(10)7-6-13-9-15/h2-5,8H,6-7H2,1H3
• InChIKey: SZFWFSHKZQKIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isothiocyanatoethyl)-2-methyl-1H-indole
• IUPAC Traditional name: 1-(2-isothiocyanatoethyl)-2-methylindole
• Synonyms: 1-(2-Isothiocyanatoethyl)-2-methyl-1H-indole

Database IDs

• MDL Number: MFCD16652904
• PubChem SID: 162101356
• PubChem CID: 33678069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3933704
• LogD (pH = 7.4): 3.3933704
• Log P: 3.3933704
• Molar Refractivity: 66.551 cm^3
• Polarizability: 26.707094 Å^3
• Polar Surface Area: 17.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.417

Product Information

• Purity: 95+%