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72554-41-7

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Basic Information
CAS No.: 72554-41-7
Name: (1R,5R,6S)-rel-2-Thiabicyclo[3.1.0]hex-3-ene-6-carboxylic acid ethyl ester
Molecular Structure:
Molecular Structure of 72554-41-7 ((1R,5R,6S)-rel-2-Thiabicyclo[3.1.0]hex-3-ene-6-carboxylic acid ethyl ester)
Formula: C8H10O2S
Molecular Weight: 170.232
Synonyms: (1R,5R,6S)-rel-2-Thiabicyclo[3.1.0]hex-3-ene-6-carboxylic acid ethyl ester;
Density: 1.267 g/cm3
Boiling Point: 256.441 °C at 760 mmHg
Flash Point: 118.416 °C
PSA: 51.60000
LogP: 1.42460
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Specification

The (1R,5R,6S)-rel-2-Thiabicyclo[3.1.0]hex-3-ene-6-carboxylic acid ethyl ester with the CAS number 72554-41-7 is also called 1-(4-Fluorophenyl)-2-methyl -2-propylamine. The systematic name is ethyl (1R,5R,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate. Its molecular formula is C8H10O2S. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the (1R,5R,6S)-rel-2-Thiabicyclo[3.1.0]hex-3-ene-6-carboxylic acid ethyl ester are: (1)ACD/LogP: 3.24; (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): 8; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 149; (8)ACD/KOC (pH 7.4): 149; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 44.46 cm3; (15)Molar Volume: 134.365 cm3; (16)Polarizability: 17.625×10-24cm3; (17)Surface Tension: 46.435 dyne/cm; (18)Enthalpy of Vaporization: 49.395 kJ/mol; (19)Vapour Pressure: 0.015 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)[C@@H]1[C@H]2/C=C\S[C@@H]12
(2)InChI: InChI=1/C8H10O2S/c1-2-10-8(9)6-5-3-4-11-7(5)6/h3-7H,2H2,1H3/t5-,6-,7-/m1/s1
(3)InChIKey: ZHXHLYDMOZWCRU-FSDSQADBBM