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40277-39-2

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Basic Information
CAS No.: 40277-39-2
Name: 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDINE-4(3H)-THIONE
Article Data: 6
Molecular Structure:
Molecular Structure of 40277-39-2 (5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDINE-4(3H)-THIONE)
Formula: C10H10N2S2
Molecular Weight: 222.33
Synonyms: [1]Benzothieno[2,3-d]pyrimidine-4(1H)-thione,5,6,7,8-tetrahydro- (9CI);5,6,7,8-Tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-4-thiol;3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidine-4-thione;5,6,7,8-Tetrahydro-benzo[4,5]thieno[2,3-d]-;pyrimidine-4-thiol;[1]Benzothieno[2,3-d]pyrimidine-4-thiol, 5,6,7,8-tetrahydro-;
Density: 1.58 g/cm3
Melting Point: 231-233℃
Boiling Point: 420.1 °C at 760 mmHg
Flash Point: 207.9 °C
PSA: 89.01000
LogP: 3.23270
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Specification

The [1]Benzothieno[2,3-d]pyrimidine-4(3H)-thione,5,6,7,8-tetrahydro-, with the CAS registry number 40277-39-2, is also known as 5,6,7,8-Tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-4-thiol. This chemical's molecular formula is C10H10N2S2 and molecular weight is 222.33. What's more, its systematic name is 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-thione. 

Physical properties of [1]Benzothieno[2,3-d]pyrimidine-4(3H)-thione,5,6,7,8-tetrahydro- are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): -0.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.76; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 75.93 Å2; (13)Index of Refraction: 1.838; (14)Molar Refractivity: 62.22 cm3; (15)Molar Volume: 140.6 cm3; (16)Polarizability: 24.66×10-24 cm3; (17)Surface Tension: 61.5 dyne/cm; (18)Density: 1.58 g/cm3; (19)Flash Point: 207.9 °C; (20)Enthalpy of Vaporization: 67.39 kJ/mol; (21)Boiling Point: 420.1 °C at 760 mmHg; (22)Vapour Pressure: 2.89E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: S=C1c2c3c(sc2/N=C\N1)CCCC3
(2)InChI: InChI=1/C10H10N2S2/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)
(3)InChIKey: KUZMWCUBXLBJQY-UHFFFAOYAP