3-sulfanylbenzonitrile

• ChemBase ID: 235978
• Molecular Formular: C7H5NS
• Molecular Mass: 135.1863
• Monoisotopic Mass: 135.01427017
• SMILES: N#Cc1cc(S)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S
• InChI: InChI=1S/C7H5NS/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
• InChIKey: QXUOTIAFDYTLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylbenzonitrile
• IUPAC Traditional name: 3-sulfanylbenzonitrile
• Synonyms: 3-sulfanylbenzonitrile

Database IDs

• MDL Number: MFCD18378477
• PubChem SID: 164291888
• PubChem CID: 14795334

CALCULATED PROPERTIES

• Acid pKa: 5.5294437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6509403
• LogD (pH = 7.4): 0.62387234
• Log P: 1.9225491
• Molar Refractivity: 39.7894 cm^3
• Polarizability: 15.205565 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%