ethyl 2-cyano-2-[4-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-dithietan-2-ylidene]acetate

• ChemBase ID: 149110
• Molecular Formular: C12H10N2O4S2
• Molecular Mass: 310.3488
• Monoisotopic Mass: 310.00819881
• SMILES: CCOC(=O)/C(=c\1/s/c(=C(\C#N)/C(=O)OCC)/s1)/C#N
• Canonical SMILES: CCOC(=O)/C(=c\1/s/c(=C(/C(=O)OCC)\C#N)/s1)/C#N
• InChI: InChI=1S/C12H10N2O4S2/c1-3-17-9(15)7(5-13)11-19-12(20-11)8(6-14)10(16)18-4-2/h3-4H2,1-2H3/b11-7-,12-8-
• InChIKey: SLORFIRBIOJAPR-OXAWKVHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-[4-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-dithietan-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-cyano-2-[4-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-dithietan-2-ylidene]acetate
• Synonyms: Diethyl 2,2′-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate); 二乙基 2,2′-(1,3-二噻丁环-2,4-二亚基)二(氰基乙酸)

Database IDs

• CAS Number: 22624-54-0
• MDL Number: MFCD00205376
• PubChem SID: 24862340; 162243278
• PubChem CID: 2802101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.691956
• LogD (pH = 7.4): 2.691956
• Log P: 2.691956
• Molar Refractivity: 95.5664 cm^3
• Polarizability: 29.155773 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H10N2O4S2

DETAILS

Sigma Aldrich - 362921

Packaging
1 g in glass bottle