2-[(2R)-butan-2-ylsulfanyl]-3-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one | Chemical Details

ID	BQVFSSLPCMGBHL-UHFFFAOYSA-N
Formula	C15H17N3OS
IUPAC Name	2-[(2R)-butan-2-ylsulfanyl]-3-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers

Standard InChI (User Input)	InChI=1S/C15H17N3OS/c1-4-9(2)20-15-17-12-10-7-5-6-8-11(10)16-13(12)14(19)18(15)3/h5-9,16H,4H2,1-3H3
Standard InChIKey (User Input)	InChIKey=BQVFSSLPCMGBHL-UHFFFAOYSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers	2-butan-2-ylsulfanyl-3-methyl-5H-pyrimido[5,6-b]indol-4-one \| 3-methyl-2-sec-butylsulfanyl-5H-pyrimido[5,6-b]indol-4-one \| 3-methyl-2-(sec-butylthio)-5H-pyrimido[5,6-b]indol-4-one \| MLS000101323 \| SMR000018491 \| Oprea1_579941 \| G856-0781 \| NCGC00135576-01

Property

Value

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Accuracy

Absolute Entropy of Ideal Gas at 298.15K and 1bar	-	-	-
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Enthalpy of Formation for Ideal Gas at 298.15K	-	-	-
Liquid Molar Volume at 298.15K	-	-	-
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Net Standard State Enthalpy of Combustion at 298.15K	-	-	-
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Solubility Parameter at 298.15K	-	-	-
Standard State Absolute Entropy at 298.15K and 1bar	-	-	-
Standard State Enthalpy of Formation at 298.15K and 1bar	-	-	-
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Heat of Vaporization at 298.15K	-	-	-
Heat of Vaporization at Normal Boiling Point	-	-	-
Water Solubility	-	-	-

1. Parity plot representing estimated values (x-axes) against the experimental values (y-axes) with the y=x line as a reference. If the estimated and experimental values agree, they should lie close to the y=x line. Upper and lower bar line (I) represents the experimental error range.	2. Statistical analysis representing the degree of agreement. The middle bar shows the portion of the estimated values within the experimental error range. The percentage of the middle bar indicates the level of estimation accuracy in general.