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81008-52-8

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Basic Information
CAS No.: 81008-52-8
Name: 6-Ethylthio-3-hepten-2-one
Article Data: 7
Molecular Structure:
Molecular Structure of 81008-52-8 (6-Ethylthio-3-hepten-2-one)
Formula: C9H16OS
Molecular Weight: 172.291
Synonyms: 6-(Ethylthio)hept-3-en-2-one;
Density: 0.945 g/cm3
Boiling Point: 256.4 °C at 760 mmHg
Flash Point: 110.4 °C
PSA: 42.37000
LogP: 2.66330
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Specification

This chemical is called 6-Ethylthio-3-hepten-2-one, and its CAS registry number is 81008-52-8. With the molecular formula of C9H16OS, its molecular weight is 172.29. 

Other characteristics of the 6-Ethylthio-3-hepten-2-one can be summarised as followings: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 42.37Å2; (9)Index of Refraction: 1.48; (10)Molar Refractivity: 51.78 cm3; (11)Molar Volume: 182.1 cm3; (12)Polarizability: 20.53×10-24cm3; (13)Surface Tension: 31.1 dyne/cm; (14)Density: 0.945 g/cm3; (15)Flash Point: 110.4 °C; (16)Enthalpy of Vaporization: 49.39 kJ/mol; (17)Boiling Point: 256.4 °C at 760 mmHg; (18)Vapour Pressure: 0.0154 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCSC(C)CC=CC(=O)C
(2)InChI: InChI=1/C9H16OS/c1-4-11-9(3)7-5-6-8(2)10/h5-6,9H,4,7H2,1-3H3
(3)InChIKey: WZHZGZNRMBGZCR-UHFFFAOYAQ
(4)Std. InChI:InChI=1S/C9H16OS/c1-4-11-9(3)7-5-6-8(2)10/h5-6,9H,4,7H2,1-3H3
(5)Std. InChIKey: WZHZGZNRMBGZCR-UHFFFAOYSA-N