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14402-50-7

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Basic Information
CAS No.: 14402-50-7
Name: dodecane-2-thiol
Article Data: 7
Molecular Structure:
Molecular Structure of 14402-50-7 (dodecane-2-thiol)
Formula: C12H26S
Molecular Weight: 202.404
Synonyms: 11-Dodecanethiol;
EINECS: 238-369-7
Density: 0.839 g/cm3
Melting Point: -17°C
Boiling Point: 270.3 °C at 760 mmHg
Flash Point: 101 °C
PSA: 38.80000
LogP: 4.83550
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Specification

The 2-Dodecanethiol, with the CAS registry number 14402-50-7, has EINECS registry number 238-369-7. This chemical's molecular formula is C12H26S and molecular weight is 202.39984. Its systematic name is called dodecane-2-thiol.

Physical properties of 2-Dodecanethiol: (1)ACD/LogP: 6.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.38; (4)ACD/LogD (pH 7.4): 6.38; (5)ACD/BCF (pH 5.5): 41391.61; (6)ACD/BCF (pH 7.4): 41368.44; (7)ACD/KOC (pH 5.5): 70204.97; (8)ACD/KOC (pH 7.4): 70165.66; (9)#Freely Rotating Bonds: 10; (10)Index of Refraction: 1.455; (11)Molar Refractivity: 65.49 cm3; (12)Molar Volume: 241 cm3; (13)Surface Tension: 28.8 dyne/cm; (14)Density: 0.839 g/cm3; (15)Flash Point: 101 °C; (16)Enthalpy of Vaporization: 48.8 kJ/mol; (17)Boiling Point: 270.3 °C at 760 mmHg; (18)Vapour Pressure: 0.0115 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: SC(CCCCCCCCCC)C
(2)InChI: InChI=1/C12H26S/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3
(3)InChIKey: UROXMPKAGAWKPP-UHFFFAOYAG