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99352-94-0

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Basic Information
CAS No.: 99352-94-0
Name: Oxodihydrothiochrome
Molecular Structure:
Molecular Structure of 99352-94-0 (Oxodihydrothiochrome)
Formula: C12H14N4O2S
Molecular Weight: 278.32876
Synonyms: oxodihydrothiochrome
Density: 1.5 g/cm3
Boiling Point: 564.2 °C at 760 mmHg
Flash Point: 295 °C
PSA: 103.65000
LogP: 1.37290
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Specification

The CAS register number of Oxodihydrothiochrome is 99352-94-0. The molecular formula about this chemical is C12H14N4O2S and the molecular weight is 278.32876.

Physical properties about Oxodihydrothiochrome are: (1)ACD/LogP: -1.00; (2)#H bond acceptors: 6; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 83.86 Å2; (6)Index of Refraction: 1.705; (7)Molar Refractivity: 71.92 cm3; (8)Molar Volume: 185 cm3; (9)Polarizability: 28.51x10-24cm3; (10)Surface Tension: 83.8 dyne/cm; (11)Density: 1.5 g/cm3; (12)Flash Point: 295 °C; (13)Enthalpy of Vaporization: 89.19 kJ/mol; (14)Boiling Point: 564.2 °C at 760 mmHg; (15)Vapour Pressure: 1.44E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1cnc(nc1NC3S\C(=C(/N23)C)CCO)C
(2)InChI: InChI=1/C12H14N4O2S/c1-6-9(3-4-17)19-12-15-10-8(11(18)16(6)12)5-13-7(2)14-10/h5,12,17H,3-4H2,1-2H3,(H,13,14,15)
(3)InChIKey: SFFBMQWMODQHNO-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C12H14N4O2S/c1-6-9(3-4-17)19-12-15-10-8(11(18)16(6)12)5-13-7(2)14-10/h5,12,17H,3-4H2,1-2H3,(H,13,14,15)
(5)Std. InChIKey: SFFBMQWMODQHNO-UHFFFAOYSA-N