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41727-33-7

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Basic Information
CAS No.: 41727-33-7
Name: 3-Thiophenecarbonitrile, 5-methyl-
Article Data: 2
Molecular Structure:
Molecular Structure of 41727-33-7 (3-Thiophenecarbonitrile, 5-methyl-)
Formula: C6H5NS
Molecular Weight: 123.178
Synonyms: 3-thiophenecarbonitrile, 5-methyl-;5-Methylthiophene-3-carbonitrile;LogP
Density: 1.163 g/cm3
Boiling Point: 221.058 °C at 760 mmHg
Flash Point: 87.493 °C
PSA: 52.03000
LogP: 1.92818
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Specification

The 3-Thiophenecarbonitrile, 5-methyl-, with the CAS registry number 41727-33-7, is also known as 5-Methyl-3-thiophenecarbonitrile. This chemical's molecular formula is C6H5NS and molecular weight is 123.1756. What's more, its IUPAC name and systematic name are the same which is called 5-Methylthiophene-3-carbonitrile.

Physical properties about 3-Thiophenecarbonitrile, 5-methyl-: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.247; (4)ACD/LogD (pH 7.4): 1.247; (5)ACD/BCF (pH 5.5): 5.217; (6)ACD/BCF (pH 7.4): 5.217; (7)ACD/KOC (pH 5.5): 113.547; (8)ACD/KOC (pH 7.4): 113.547; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.03 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 34.084 cm3; (15)Molar Volume: 105.937 cm3; (16)Surface Tension: 46.184 dyne/cm; (17)Density: 1.163 g/cm3; (18)Flash Point: 87.493 °C; (19)Enthalpy of Vaporization: 45.749 kJ/mol; (20)Boiling Point: 221.058 °C at 760 mmHg; (21)Vapour Pressure: 0.109 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(cs1)C#N
(2) InChI: InChI=1/C6H5NS/c1-5-2-6(3-7)4-8-5/h2,4H,1H3
(3) InChIKey: ZZEFHDRVGBYNKP-UHFFFAOYAV