1-chloro-4-[(2-isothiocyanatoethyl)sulfanyl]benzene

• ChemBase ID: 249656
• Molecular Formular: C9H8ClNS2
• Molecular Mass: 229.74952
• Monoisotopic Mass: 228.97866894
• SMILES: C(=S)=NCCSc1ccc(Cl)cc1
• Canonical SMILES: S=C=NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNS2/c10-8-1-3-9(4-2-8)13-6-5-11-7-12/h1-4H,5-6H2
• InChIKey: YATNGQRBSUHSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(2-isothiocyanatoethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-chloro-4-[(2-isothiocyanatoethyl)sulfanyl]benzene
• Synonyms: 1-chloro-4-[(2-isothiocyanatoethyl)thio]benzene

Database IDs

• CAS Number: 38752-40-8
• MDL Number: MFCD07366301
• PubChem SID: 164305566
• PubChem CID: 4962567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8439474
• LogD (pH = 7.4): 3.8439474
• Log P: 3.8439474
• Molar Refractivity: 63.185 cm^3
• Polarizability: 24.631947 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): 4.342

Product Information

• Purity: 95%