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

• ChemBase ID: 113657
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: n1(ccc2c1cccc2)CCN=C=S
• Canonical SMILES: S=C=NCCn1ccc2c1cccc2
• InChI: InChI=1S/C11H10N2S/c14-9-12-6-8-13-7-5-10-3-1-2-4-11(10)13/h1-5,7H,6,8H2
• InChIKey: FVRZLHSGVJXLOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440791
• PubChem SID: 162099065
• PubChem CID: 2049594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.193809
• LogD (pH = 7.4): 3.193809
• Log P: 3.193809
• Molar Refractivity: 61.4013 cm^3
• Polarizability: 24.944849 Å^3
• Polar Surface Area: 17.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.121

Product Information

• Purity: 95+%