[(2-isothiocyanatoethyl)sulfanyl]benzene

• ChemBase ID: 249584
• Molecular Formular: C9H9NS2
• Molecular Mass: 195.30446
• Monoisotopic Mass: 195.01764129
• SMILES: C(=S)=NCCSc1ccccc1
• Canonical SMILES: S=C=NCCSc1ccccc1
• InChI: InChI=1S/C9H9NS2/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
• InChIKey: RXQJAAYHHRTWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-isothiocyanatoethyl)sulfanyl]benzene
• IUPAC Traditional name: [(2-isothiocyanatoethyl)sulfanyl]benzene
• Synonyms: [(2-isothiocyanatoethyl)thio]benzene

Database IDs

• CAS Number: 38752-37-3
• MDL Number: MFCD06655923
• PubChem SID: 164305494
• PubChem CID: 4962505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2399027
• LogD (pH = 7.4): 3.2399027
• Log P: 3.2399027
• Molar Refractivity: 58.3802 cm^3
• Polarizability: 22.80513 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%