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| CAS No.: | 22131-92-6 |
|---|---|
| Name: | 3-Thietanone |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C3H4OS |
| Molecular Weight: | 88.1302 |
| Synonyms: | LogP |
| Density: | 1.316 g/cm3 |
| Melting Point: | 62-63 °C(Solv: ligroine (8032-32-4)) |
| Boiling Point: | 126.7 °C at 760 mmHg |
| Flash Point: | 41.9 °C |
| PSA: | 42.37000 |
| LogP: | 0.30230 |
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Specification
The 3-Thietanone has CAS registry number 22131-92-6. This chemical's molecular formula is C3H4OS and molecular weight is 88.12826. What's more, its systematic name is Thietan-3-one.
Physical properties about the 3-Thietanone are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 10.15; (5)ACD/KOC (pH 7.4): 10.15; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 42.37 Å2; (10)Index of Refraction: 1.575; (11)Molar Refractivity: 22.12 cm3; (12)Molar Volume: 66.9 cm3; (13)Surface Tension: 50 dyne/cm; (14)Density: 1.316 g/cm3; (15)Flash Point: 41.9 °C; (16)Enthalpy of Vaporization: 36.45 kJ/mol; (17)Boiling Point: 126.7 °C at 760 mmHg; (18)Vapour Pressure: 11.5 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CSC1
(2) InChI: InChI=1/C3H4OS/c4-3-1-5-2-3/h1-2H2
(3) InChIKey: DQOHDRDDPZNSQI-UHFFFAOYAO