morpholine-4-carbodithioic acid

• ChemBase ID: 110879
• Molecular Formular: C5H9NOS2
• Molecular Mass: 163.26106
• Monoisotopic Mass: 163.01255591
• SMILES: SC(=S)N1CCOCC1
• Canonical SMILES: SC(=S)N1CCOCC1
• InChI: InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)
• InChIKey: NRMQMTQTYONMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: morpholine-4-carbodithioic acid
• IUPAC Traditional name: morpholine-4-carbodithioic acid
• Synonyms: MORPHOLINODITHIOFORMIC ACID SODIUM SALT

Database IDs

• CAS Number: 3581-30-4
• PubChem SID: 162096971
• PubChem CID: 70116

CALCULATED PROPERTIES

• Acid pKa: 1.9902066
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.06590958
• LogD (pH = 7.4): -0.067615785
• Log P: 1.0753443
• Molar Refractivity: 44.593 cm^3
• Polarizability: 17.562197 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216781

MP Biomedicals Rare Chemical collection