1-isothiocyanato-3-(methylsulfanyl)benzene

• ChemBase ID: 9791
• Molecular Formular: C8H7NS2
• Molecular Mass: 181.27788
• Monoisotopic Mass: 181.00199123
• SMILES: C(=Nc1cccc(c1)SC)=S
• Canonical SMILES: S=C=Nc1cccc(c1)SC
• InChI: InChI=1S/C8H7NS2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
• InChIKey: IHKAGFVCXPFGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-3-(methylsulfanyl)benzene
• Synonyms: 3-(Methylthio)phenyl isothiocyanate; (3-isothiocyanatophenyl)(methyl)sulfane

Database IDs

• CAS Number: 51333-80-3
• MDL Number: MFCD00041079
• PubChem SID: 160973098
• PubChem CID: 142841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.623287
• LogD (pH = 7.4): 3.6232882
• Log P: 3.6232882
• Molar Refractivity: 55.8798 cm^3
• Polarizability: 20.93325 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145°C/8mm
• Density: 1.22

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC
• TSCA Listed: false

Product Information

• Purity: 99%
• Classification: Derivatives & analogs of Natural Compounds