(1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C22H30N2O4S2 — CID 2924584

IUPAC(1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCCCCS(=O)CC(COCc1ccccc1)OC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C22H30N2O4S2/c1-4-5-11-30(26)16-20(14-27-13-19-9-7-6-8-10-19)28-21(25)15-29-22-23-17(2)12-18(3)24-22/h6-10,12,20H,4-5,11,13-16H2,1-3H3
InChIKeyFFULOTQQURQAID-UHFFFAOYSA-N
MW450.63 g/mol
LogP3.86
Rot. Bonds13

About (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

(1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 2924584) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name(1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID2924584
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC Name(1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCCCCS(=O)CC(COCc1ccccc1)OC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C22H30N2O4S2/c1-4-5-11-30(26)16-20(14-27-13-19-9-7-6-8-10-19)28-21(25)15-29-22-23-17(2)12-18(3)24-22/h6-10,12,20H,4-5,11,13-16H2,1-3H3
InChIKeyFFULOTQQURQAID-UHFFFAOYSA-N
XLogP3.86
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

Benzyl 2-((4-methyl-6-morpholinopyrimidin-2-yl)thio)acetate
CID 2147953
Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate
CID 563496
Cambridge id 5346854
CID 3770739
Cambridge id 5353925
CID 3480854
(3-Morpholin-4-ylsulfonylphenyl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 16266163
1-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-3-phenylmethoxypropan-2-ol
CID 602976
diethyl 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate
CID 72708583
diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate
CID 139215844
diethyl (5R,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate
CID 139215850
benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-lambda6-sulfanylidene]carbamate
CID 162396771
benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-lambda6-sulfanylidene]carbamate
CID 162396807
2-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine
CID 3485228

Frequently Asked Questions

What is the IUPAC name of (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 2924584) is (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is CCCCS(=O)CC(COCc1ccccc1)OC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is FFULOTQQURQAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-4-5-11-30(26)16-20(14-27-13-19-9-7-6-8-10-19)28-21(25)15-29-22-23-17(2)12-18(3)24-22/h6-10,12,20H,4-5,11,13-16H2,1-3H3.
What are the key properties of (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
(1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 450.63 g/mol, XLogP of 3.86, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfinyl-3-phenylmethoxypropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 2924584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).