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98998-60-8

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Basic Information
CAS No.: 98998-60-8
Name: METHYL 6-[(AMINOCARBONOTHIOYL)AMINO]HEXANOATE
Article Data: 2
Molecular Structure:
Molecular Structure of 98998-60-8 (METHYL 6-[(AMINOCARBONOTHIOYL)AMINO]HEXANOATE)
Formula: C8H16N2O2S
Molecular Weight: 204.293
Synonyms: Hexanoicacid, 6-(thioureido)-, methyl ester (6CI);methyl 6-(carbamothioylamino)hexanoate;methyl 6-[(aminocarbonothioyl)amino]hexanoate;
Density: 1.125 g/cm3
Boiling Point: 302 °C at 760 mmHg
Flash Point: 136.5 °C
PSA: 100.98000
LogP: 1.66460
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  • Hexanoic acid,6-[(aminothioxomethyl)amino]-, methyl ester

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    98998-60-8

    Hexanoic acid,6-[(aminothioxomethyl)amino]-, methyl ester

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  • METHYL 6-[(AMINOCARBONOTHIOYL)AMINO]HEXANOATE

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    98998-60-8

    METHYL 6-[(AMINOCARBONOTHIOYL)AMINO]HEXANOATE

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Specification

The Hexanoic acid,6-[(aminothioxomethyl)amino]-, methyl ester, with the CAS registry number 98998-60-8, has the systematic name of methyl 6-(carbamothioylamino)hexanoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H16N2O2S.

The characteristics of Hexanoic acid,6-[(aminothioxomethyl)amino]-, methyl ester are as followings: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.9; (8)ACD/KOC (pH 7.4): 34.9; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 64.87 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 55.3 cm3; (15)Molar Volume: 181.5 cm3; (16)Polarizability: 21.92×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.125 g/cm3; (19)Flash Point: 136.5 °C; (20)Enthalpy of Vaporization: 54.22 kJ/mol; (21)Boiling Point: 302 °C at 760 mmHg; (22)Vapour Pressure: 0.00102 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CCCCCNC(=S)N
(2)InChI: InChI=1/C8H16N2O2S/c1-12-7(11)5-3-2-4-6-10-8(9)13/h2-6H2,1H3,(H3,9,10,13)
(3)InChIKey: VALKJAZBWIWNGX-UHFFFAOYAU