2-(morpholine-4-carbothioylsulfanyl)acetic acid

• ChemBase ID: 121890
• Molecular Formular: C7H11NO3S2
• Molecular Mass: 221.29714
• Monoisotopic Mass: 221.01803522
• SMILES: C(=S)(N1CCOCC1)SCC(=O)O
• Canonical SMILES: S=C(N1CCOCC1)SCC(=O)O
• InChI: InChI=1S/C7H11NO3S2/c9-6(10)5-13-7(12)8-1-3-11-4-2-8/h1-5H2,(H,9,10)
• InChIKey: JCECLSATASZQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholine-4-carbothioylsulfanyl)acetic acid
• IUPAC Traditional name: (morpholine-4-carbothioylsulfanyl)acetic acid
• Synonyms: 2-((morpholine-4-carbonothioyl)thio)acetic acid

Database IDs

• PubChem SID: 162216243
• PubChem CID: 237170

CALCULATED PROPERTIES

• Acid pKa: 4.2697887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62386996
• LogD (pH = 7.4): -2.3557775
• Log P: 0.629003
• Molar Refractivity: 55.4762 cm^3
• Polarizability: 21.813566 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true