-
Name
dipropan-2-yl 2-[bis(methylsulfanyl)methylidene]propanedioate
- EINECS
- CAS No. 55084-16-7
- Density 1.144 g/cm3
- Solubility
- Melting Point
- Formula C12H20O4S2
- Boiling Point 344.3 °C at 760 mmHg
- Molecular Weight 292.41
- Flash Point 150.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Dipropan-2-yl [bis(methylsulfanyl)methylidene]propanedioate;
- PSA 103.20000
- LogP 2.82720
Propanedioic acid,2-[bis(methylthio)methylene]-, 1,3-bis(1-methylethyl) ester Specification
The Propanedioic acid,2-[bis(methylthio)methylene]-, 1,3-bis(1-methylethyl) ester has the CAS registry number 55084-16-7. This chemical's molecular formula is C12H20O4S2 and molecular weight is 292.41. What's more, its systematic name is Dipropan-2-yl [bis(methylsulfanyl)methylidene]propanedioate.
Physical properties of Propanedioic acid,2-[bis(methylthio)methylene]-, 1,3-bis(1-methylethyl) ester are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 58.95; (6)ACD/BCF (pH 7.4): 58.95; (7)ACD/KOC (pH 5.5): 644.04; (8)ACD/KOC (pH 7.4): 644.04; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 103.2 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 76.84 cm3; (15)Molar Volume: 255.4 cm3; (16)Polarizability: 30.46×10-24 cm3; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.144 g/cm3; (19)Flash Point: 150.5 °C; (20)Enthalpy of Vaporization: 58.82 kJ/mol; (21)Boiling Point: 344.3 °C at 760 mmHg; (22)Vapour Pressure: 6.67E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(OC(C)C)C(\C(=O)OC(C)C)=C(/SC)SC
(2)InChI:InChI=1S/C12H20O4S2/c1-7(2)15-10(13)9(12(17-5)18-6)11(14)16-8(3)4/h7-8H,1-6H3
(3)InChIKey:SWRPUUSMRNKBFN-UHFFFAOYSA-N
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