N-ethyl-4-sulfanylpyridine-2-carboxamide

• ChemBase ID: 235920
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: C(=O)(c1cc(S)ccn1)NCC
• Canonical SMILES: CCNC(=O)c1cc(S)ccn1
• InChI: InChI=1S/C8H10N2OS/c1-2-9-8(11)7-5-6(12)3-4-10-7/h3-5H,2H2,1H3,(H,9,11)(H,10,12)
• InChIKey: XHRCKVIFBZPNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-sulfanylpyridine-2-carboxamide
• IUPAC Traditional name: N-ethyl-4-sulfanylpyridine-2-carboxamide
• Synonyms: N-ethyl-4-sulfanylpyridine-2-carboxamide

Database IDs

• MDL Number: MFCD12189520
• PubChem SID: 164291830
• PubChem CID: 43517789

CALCULATED PROPERTIES

• Acid pKa: 5.733602
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.47540417
• LogD (pH = 7.4): -0.5724043
• Log P: 0.6657552
• Molar Refractivity: 50.2626 cm^3
• Polarizability: 18.999052 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.819

Product Information

• Purity: 95%