2-(azepane-1-carbothioylsulfanyl)propanoic acid

• ChemBase ID: 13962
• Molecular Formular: C10H17NO2S2
• Molecular Mass: 247.37748
• Monoisotopic Mass: 247.07007079
• SMILES: N1(C(=S)SC(C(=O)O)C)CCCCCC1
• Canonical SMILES: CC(C(=O)O)SC(=S)N1CCCCCC1
• InChI: InChI=1S/C10H17NO2S2/c1-8(9(12)13)15-10(14)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3,(H,12,13)
• InChIKey: IYNFJAREUQGZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepane-1-carbothioylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(azepane-1-carbothioylsulfanyl)propanoic acid
• Synonyms: 2-(Azepane-1-carbothioylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD00784832
• PubChem SID: 160977269
• PubChem CID: 3113819

CALCULATED PROPERTIES

• Acid pKa: 4.5993643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7601607
• LogD (pH = 7.4): -0.015775139
• Log P: 2.7112024
• Molar Refractivity: 67.6386 cm^3
• Polarizability: 26.600073 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false