methyl 2-{[bis(methylsulfanyl)methylidene]amino}acetate

• ChemBase ID: 147590
• Molecular Formular: C6H11NO2S2
• Molecular Mass: 193.28704
• Monoisotopic Mass: 193.0231206
• SMILES: COC(=O)CN=C(SC)SC
• Canonical SMILES: COC(=O)CN=C(SC)SC
• InChI: InChI=1S/C6H11NO2S2/c1-9-5(8)4-7-6(10-2)11-3/h4H2,1-3H3
• InChIKey: XZAPFOKZCXRSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[bis(methylsulfanyl)methylidene]amino}acetate
• IUPAC Traditional name: methyl 2-{[bis(methylsulfanyl)methylidene]amino}acetate
• Synonyms: N-[Bis(methylthio)methylene]glycine methyl ester; N-[双(甲硫基)亚甲基]甘氨酸甲酯

Database IDs

• CAS Number: 58091-08-0
• MDL Number: MFCD00134451
• PubChem SID: 162241777; 24863220
• PubChem CID: 5007923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9112651
• LogD (pH = 7.4): 1.9113128
• Log P: 1.9113134
• Molar Refractivity: 49.4353 cm^3
• Polarizability: 19.4828 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F
• Density: 1.217 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.547(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3S)2C=NCH2CO2CH3

DETAILS

Sigma Aldrich - 377325

Packaging
5 g in glass bottle