1,3-dimethyl 2-[bis(methylsulfanyl)methylidene]propanedioate

• ChemBase ID: 79280
• Molecular Formular: C8H12O4S2
• Molecular Mass: 236.30848
• Monoisotopic Mass: 236.01770086
• SMILES: O=C(C(=C(SC)SC)C(=O)OC)OC
• Canonical SMILES: COC(=O)C(=C(SC)SC)C(=O)OC
• InChI: InChI=1S/C8H12O4S2/c1-11-6(9)5(7(10)12-2)8(13-3)14-4/h1-4H3
• InChIKey: RYTQSXPVBDGXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[bis(methylsulfanyl)methylidene]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[bis(methylsulfanyl)methylidene]propanedioate
• Synonyms: Dimethyl [bis(methylsulphanyl)methylene]propane-1,3-dioate; Dimethyl 2-[di(methylthio)methylene]malonate

Database IDs

• CAS Number: 19607-08-0
• MDL Number: MFCD00085113
• PubChem SID: 162044043
• PubChem CID: 2774927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3673613
• LogD (pH = 7.4): 2.3673613
• Log P: 2.3673613
• Molar Refractivity: 67.7161 cm^3
• Polarizability: 22.990381 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant