Thieno[2,3-d]pyrimidin-4(1H)-one,2,3-dihydro-3-(2-propen-1-yl)-2-thioxo- supplier

Name
3-ALLYL-2-MERCAPTOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
EINECS
CAS No. 51550-04-0
Article Data2
CAS DataBase
Density 1.44 g/cm³
Solubility
Melting Point
Formula C₉H₈N₂OS₂
Boiling Point 362.6 °C at 760 mmHg
Molecular Weight 224.307
Flash Point 173.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Thieno[2,3-d]pyrimidin-4(1H)-one,2,3-dihydro-3-(2-propenyl)-2-thioxo- (9CI);3-(prop-2-en-1-yl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one;3-Allyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one;thieno[2,3-d]pyrimidin-4(3H)-one, 2-mercapto-3-(2-propen-1-yl)-;
PSA 101.93000
LogP 1.93270

Thieno[2,3-d]pyrimidin-4(1H)-one,2,3-dihydro-3-(2-propen-1-yl)-2-thioxo- Specification

The Thieno[2,3-d]pyrimidin-4(1H)-one,2,3-dihydro-3-(2-propen-1-yl)-2-thioxo-, with the CAS registry number 51550-04-0, has the systematic name of 3-(prop-2-en-1-yl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₉H₈N₂OS₂.

The characteristics of Thieno[2,3-d]pyrimidin-4(1H)-one,2,3-dihydro-3-(2-propen-1-yl)-2-thioxo- are as followings: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 10.33; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 163.18; (8)ACD/KOC (pH 7.4): 7.85; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 83.88 Å²; (13)Index of Refraction: 1.709; (14)Molar Refractivity: 60.52 cm³; (15)Molar Volume: 155 cm³; (16)Polarizability: 23.99×10^-24cm³; (17)Surface Tension: 72.9 dyne/cm; (18)Density: 1.44 g/cm³; (19)Flash Point: 173.1 °C; (20)Enthalpy of Vaporization: 60.85 kJ/mol; (21)Boiling Point: 362.6 °C at 760 mmHg; (22)Vapour Pressure: 1.91E-05 mmHg at 25°C.

Uses of Thieno[2,3-d]pyrimidin-4(1H)-one,2,3-dihydro-3-(2-propen-1-yl)-2-thioxo-: It can be used to produce 2-methyl-2,3-dihydro-1,7-dithia-3a,8-diaza-s-indacen-4-one. This reaction will need reagent HCl, and the menstruum acetic acid. And the yield is about 56%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C2Nc1sccc1C(=O)N2C\C=C
(2)InChI: InChI=1/C9H8N2OS2/c1-2-4-11-8(12)6-3-5-14-7(6)10-9(11)13/h2-3,5H,1,4H2,(H,10,13)
(3)InChIKey: CBGGZFBMKNURDF-UHFFFAOYAH

Product Name

3-ALLYL-2-MERCAPTOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE

Thieno[2,3-d]pyrimidin-4(1H)-one,2,3-dihydro-3-(2-propen-1-yl)-2-thioxo- Specification

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