4-methylsulfanylcarbothioylmorpholine

• ChemBase ID: 44794
• Molecular Formular: C6H11NOS2
• Molecular Mass: 177.28764
• Monoisotopic Mass: 177.02820598
• SMILES: C(=S)(N1CCOCC1)SC
• Canonical SMILES: CSC(=S)N1CCOCC1
• InChI: InChI=1S/C6H11NOS2/c1-10-6(9)7-2-4-8-5-3-7/h2-5H2,1H3
• InChIKey: VJOUSDFNBHXWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylsulfanylcarbothioylmorpholine
• IUPAC Traditional name: 4-methylsulfanylcarbothioylmorpholine
• Synonyms: Methyl 4-morpholinecarbodithioate; Methyl morpholine-4-carbodithioate

Database IDs

• CAS Number: 62604-08-4
• MDL Number: MFCD00277256
• PubChem SID: 162049557
• PubChem CID: 5043631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4623536
• LogD (pH = 7.4): 1.4623536
• Log P: 1.4623536
• Molar Refractivity: 49.244 cm^3
• Polarizability: 19.406916 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%