[({3-[(cyanosulfanyl)methyl]-2-methoxy-5-methylphenyl}methyl)sulfanyl]carbonitrile

• ChemBase ID: 52048
• Molecular Formular: C12H12N2OS2
• Molecular Mass: 264.36648
• Monoisotopic Mass: 264.03910501
• SMILES: COc1c(cc(cc1CSC#N)C)CSC#N
• Canonical SMILES: N#CSCc1cc(C)cc(c1OC)CSC#N
• InChI: InChI=1S/C12H12N2OS2/c1-9-3-10(5-16-7-13)12(15-2)11(4-9)6-17-8-14/h3-4H,5-6H2,1-2H3
• InChIKey: RZSPVKPPHKGIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({3-[(cyanosulfanyl)methyl]-2-methoxy-5-methylphenyl}methyl)sulfanyl]carbonitrile
• IUPAC Traditional name: ({3-[(cyanosulfanyl)methyl]-2-methoxy-5-methylphenyl}methyl)sulfanylcarbonitrile
• Synonyms: 2,6-Bis(thiocyanatomethyl)-4-methylanisole; 3,5-Bis(thiocyanatomethyl)-4-methoxytoluene

Database IDs

• CAS Number: 206559-38-8
• MDL Number: MFCD00060291
• PubChem SID: 162056811
• PubChem CID: 2756736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4094188
• LogD (pH = 7.4): 3.4094188
• Log P: 3.4094188
• Molar Refractivity: 74.7664 cm^3
• Polarizability: 27.866789 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Lachrymatory
• TSCA Listed: false