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14944-00-4

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Basic Information
CAS No.: 14944-00-4
Name: 3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one
Article Data: 11
Molecular Structure:
Molecular Structure of 14944-00-4 (3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one)
Formula: C9H9NOS
Molecular Weight: 179.24
Synonyms: 3,4-Dihydro-1,4-benzothiazepin-5(2H)-one;3,4-Dihydro-1-benzo-1,4-thiazepin-5(2H)-one;
Density: 1.228 g/cm3
Melting Point: 190-191 °C(Solv: methanol (67-56-1))
Boiling Point: 420.656 °C at 760 mmHg
Flash Point: 208.206 °C
PSA: 57.89000
LogP: 1.53250
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Specification

The 2,3-Dihydro-1,4-benzothiazepin-5(4H)-one, with the CAS registry number 14944-00-4, is also known as 3,4-Dihydro-1-benzo-1,4-thiazepin-5(2H)-one. This chemical's molecular formula is C9H9NOS and molecular weight is 179.24. What's more, its systematic name is 3,4-Dihydro-1,4-benzothiazepin-5(2H)-one.

Physical properties of 2,3-Dihydro-1,4-benzothiazepin-5(4H)-one are: (1)ACD/LogP: 0.885; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 2.77; (6)ACD/BCF (pH 7.4): 2.77; (7)ACD/KOC (pH 5.5): 72.21; (8)ACD/KOC (pH 7.4): 72.21; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.4 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 50.068 cm3; (15)Molar Volume: 146.01 cm3; (16)Polarizability: 19.848×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.228 g/cm3; (19)Flash Point: 208.206 °C; (20)Enthalpy of Vaporization: 67.455 kJ/mol; (21)Boiling Point: 420.656 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c2c(SCCN1)cccc2
(2)Std. InChI: InChI=1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
(3)Std. InChIKey: FSBGEQZKWJSKIW-UHFFFAOYSA-N