{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfanyl}carbonitrile

• ChemBase ID: 91406
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: [nH]1nc(C)c(c1C)CCSC#N
• Canonical SMILES: N#CSCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C8H11N3S/c1-6-8(3-4-12-5-9)7(2)11-10-6/h3-4H2,1-2H3,(H,10,11)
• InChIKey: SRQPYDHJCVMVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfanyl}carbonitrile
• IUPAC Traditional name: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfanylcarbonitrile
• Synonyms: 3,5-Dimethyl-4-(2-thiocyanatoethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00459718
• PubChem SID: 162078105
• PubChem CID: 3253321

CALCULATED PROPERTIES

• Acid pKa: 16.309988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4335414
• LogD (pH = 7.4): 1.4371873
• Log P: 1.4372339
• Molar Refractivity: 52.8436 cm^3
• Polarizability: 19.058628 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant