3-(morpholine-4-carbothioylsulfanyl)propanoic acid

• ChemBase ID: 121895
• Molecular Formular: C8H13NO3S2
• Molecular Mass: 235.32372
• Monoisotopic Mass: 235.03368528
• SMILES: C(=S)(N1CCOCC1)SCCC(=O)O
• Canonical SMILES: S=C(N1CCOCC1)SCCC(=O)O
• InChI: InChI=1S/C8H13NO3S2/c10-7(11)1-6-14-8(13)9-2-4-12-5-3-9/h1-6H2,(H,10,11)
• InChIKey: CEWGFAXXCGQDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbothioylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(morpholine-4-carbothioylsulfanyl)propanoic acid
• Synonyms: 3-((morpholine-4-carbonothioyl)thio)propanoic acid

Database IDs

• PubChem SID: 162216248
• PubChem CID: 911789

CALCULATED PROPERTIES

• Acid pKa: 4.501266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.034607567
• LogD (pH = 7.4): -1.7343854
• Log P: 1.0735717
• Molar Refractivity: 60.0772 cm^3
• Polarizability: 23.641953 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true