-
Name
6-thiotheophylline
- EINECS
- CAS No. 2398-70-1
- Article Data5
- CAS DataBase
- Density 1.57 g/cm3
- Solubility
- Melting Point
- Formula C7H8N4OS
- Boiling Point 447.3 °C at 760 mmHg
- Molecular Weight 196.2296
- Flash Point 224.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2H-Purin-2-one,1,3,6,7-tetrahydro-1,3-dimethyl-6-thioxo- (9CI);Theophylline, 6-thio-(7CI,8CI);1,3-Dimethyl-6-thioxanthine;6-Thiotheophylline;
- PSA 87.70000
- LogP 0.32960
2H-Purin-2-one,1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo- Specification
The 2H-Purin-2-one,1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo- is an organic compound with the formula C7H8N4OS. The IUPAC name of this chemical is 1,3-dimethyl-6-sulfanylidene-7H-purin-2-one. With the CAS registry number 2398-70-1, it is also named as 6-Thiotheophylline.
Physical properties about 2H-Purin-2-one,1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo- are: (1)ACD/LogP: -1.68; (2)ACD/LogD (pH 5.5): -1.68; (3)ACD/LogD (pH 7.4): -1.68; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.91; (7)ACD/KOC (pH 7.4): 2.91; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)Polar Surface Area: 73.46 Å2; (11)Index of Refraction: 1.733; (12)Molar Refractivity: 49.93 cm3; (13)Molar Volume: 124.6 cm3; (14)Polarizability: 19.79×10-24cm3; (15)Surface Tension: 99.7 dyne/cm; (16)Density: 1.57 g/cm3; (17)Flash Point: 224.3 °C; (18)Enthalpy of Vaporization: 70.56 kJ/mol; (19)Boiling Point: 447.3 °C at 760 mmHg; (20)Vapour Pressure: 3.41E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncnc1C(=S)N2C)C
(2)InChI: InChI=1/C7H8N4OS/c1-10-5-4(8-3-9-5)6(13)11(2)7(10)12/h3H,1-2H3,(H,8,9)
(3)InChIKey: FDDCBLYAEALGPZ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H8N4OS/c1-10-5-4(8-3-9-5)6(13)11(2)7(10)12/h3H,1-2H3,(H,8,9)
(5)Std. InChIKey: FDDCBLYAEALGPZ-UHFFFAOYSA-N
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