1-(2-isothiocyanatoethyl)-4-methoxybenzene

• ChemBase ID: 229077
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: C(=S)=NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN=C=S
• InChI: InChI=1S/C10H11NOS/c1-12-10-4-2-9(3-5-10)6-7-11-8-13/h2-5H,6-7H2,1H3
• InChIKey: JIZVGEJTLPEYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isothiocyanatoethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(2-isothiocyanatoethyl)-4-methoxybenzene
• Synonyms: 1-(2-isothiocyanatoethyl)-4-methoxybenzene; 1-(2-Isothiocyanato-ethyl)-4-methoxy-benzene

Database IDs

• CAS Number: 17427-37-1
• MDL Number: MFCD03147411
• PubChem SID: 164284987
• PubChem CID: 2392401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9251132
• LogD (pH = 7.4): 2.9251132
• Log P: 2.9251132
• Molar Refractivity: 57.1599 cm^3
• Polarizability: 22.179726 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.182

Product Information

• Purity: 95%