3-(tert-butylsulfanyl)pyridine-2-carbonitrile

• ChemBase ID: 16286
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(c(cccn1)SC(C)(C)C)C#N
• Canonical SMILES: N#Cc1ncccc1SC(C)(C)C
• InChI: InChI=1S/C10H12N2S/c1-10(2,3)13-9-5-4-6-12-8(9)7-11/h4-6H,1-3H3
• InChIKey: VOYCFYNBUBXWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfanyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-(tert-butylsulfanyl)pyridine-2-carbonitrile
• Synonyms: 3-tert-Butylsulfanyl-pyridine-2-carbonitrile; 3-[(1,1-Dimethylethyl)thio]-2-pyridinecarbonitrile; 3-tert-Butylthio-2-cyanopyridine; 3-tert-Butylsulfanyl-pyridine-2-carbonitrile

Database IDs

• CAS Number: 178811-40-0
• MDL Number: MFCD04116127
• PubChem SID: 160979593
• PubChem CID: 4226384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3683577
• LogD (pH = 7.4): 2.3683627
• Log P: 2.368363
• Molar Refractivity: 55.9628 cm^3
• Polarizability: 21.688862 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil
• Melting Point: 38.3-38.6°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H12N2S

DETAILS

Sigma Aldrich - ADE000314

Other Notes
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