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CAS No.: | 195503-40-3 |
---|---|
Name: | TETRAHYDROTHIOPYRAN-4-CARBONITRILE |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C6H9NS |
Molecular Weight: | 127.20736 |
Synonyms: | Tetrahydro-2H-thiopyran-4-carbonitrile;Tetrahydrothiopyran-4-carbonitrile; |
Density: | 1.08 g/cm3 |
Boiling Point: | 263.2 °C at 760 mmHg |
Flash Point: | 113 °C |
Risk Codes: | Harmful:; "> Harmful:; |
PSA: | 49.09000 |
LogP: | 1.65318 |
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The 2H-Thiopyran-4-carbonitrile,tetrahydro-, with the CAS registry number 195503-40-3, is also known as Tetrahydrothiopyran-4-carbonitrile. This chemical's molecular formula is C6H9NS and molecular weight is 127.20736. What's more, its systematic name is called Tetrahydro-2H-thiopyran-4-carbonitrile.
Physical properties about 2H-Thiopyran-4-carbonitrile,tetrahydro- are: (1) ACD/LogP: 1.16; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1; (4) ACD/LogD (pH 7.4): 1; (5) ACD/BCF (pH 5.5): 2; (6) ACD/BCF (pH 7.4): 2; (7) ACD/KOC (pH 5.5): 53; (8) ACD/KOC (pH 7.4): 53; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 49.09 Å2; (13) Index of Refraction: 1.519; (14) Molar Refractivity: 35.714 cm3; (15) Molar Volume: 117.581 cm3; (16) Surface Tension: 42.623 dyne/cm; (17) Density: 1.082 g/cm3; (18) Flash Point: 112.983 °C; (19) Enthalpy of Vaporization: 50.103 kJ/mol; (20) Boiling Point: 263.206 °C at 760 mmHg; (21) Vapour Pressure: 0.01 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CC1CCSCC1
(2) InChI: InChI=1/C6H9NS/c7-5-6-1-3-8-4-2-6/h6H,1-4H2
(3) InChIKey: DQKVZWAEWJUKAX-UHFFFAOYAA