1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C16H16N2O3S — CID 975401

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H16N2O3S/c1-10-7-11(2)18-16(17-10)22-9-13(19)12-3-4-14-15(8-12)21-6-5-20-14/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyQMKZEISENORIPV-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.84
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 975401) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID975401
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H16N2O3S/c1-10-7-11(2)18-16(17-10)22-9-13(19)12-3-4-14-15(8-12)21-6-5-20-14/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyQMKZEISENORIPV-UHFFFAOYSA-N
XLogP2.84
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone with MolForge

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Related Compounds

Silica aerogel
CID 1151680
1-(3,4-Dimethoxyphenyl)-2-((5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio)ethanone
CID 1251489
1-(3,4-Dihydroxyphenyl)-2-((4,6-dimethylpyrimidin-2-yl)thio)ethanone
CID 715454
1-Acetyl-3-[(4,6-dimethylpyrimidin-2-ylthio)methyl]-4-ethoxybenzene
CID 701556
2-[4-Methyl-6-(naphthalen-2-yloxy)-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 1207077
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(2-ethyl-quinazolin-4-ylsulfanyl)-ethanone
CID 3192187
N'-[(1E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetohydrazide
CID 9640747
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-1-(4-methoxy-3-methyl-phenyl)-ethanone
CID 715415
Ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 718387
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[2-(phenylmethyl)-4-quinazolinyl]thio]ethanone
CID 1442560
1-(3,4-Dimethoxyphenyl)-2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}ethan-1-one
CID 4644206
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone
CID 4882471

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 975401) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is QMKZEISENORIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-7-11(2)18-16(17-10)22-9-13(19)12-3-4-14-15(8-12)21-6-5-20-14/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 316.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 975401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).