2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole

C11H18N2O2S — CID 69431426

IUPAC2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole
SMILESCSc1cn(C)c(C2OCC(C)(C)CO2)n1
InChIInChI=1S/C11H18N2O2S/c1-11(2)6-14-10(15-7-11)9-12-8(16-4)5-13(9)3/h5,10H,6-7H2,1-4H3
InChIKeyGFYVGVDNLBWDBJ-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.21
Rot. Bonds2

About 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole

2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole (PubChem CID 69431426) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole
PubChem CID69431426
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole
SMILESCSc1cn(C)c(C2OCC(C)(C)CO2)n1
InChIInChI=1S/C11H18N2O2S/c1-11(2)6-14-10(15-7-11)9-12-8(16-4)5-13(9)3/h5,10H,6-7H2,1-4H3
InChIKeyGFYVGVDNLBWDBJ-UHFFFAOYSA-N
XLogP2.21
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole?
The IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole (CID 69431426) is 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole.
What is the SMILES notation for 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole?
The canonical SMILES for 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole is CSc1cn(C)c(C2OCC(C)(C)CO2)n1.
What is the InChIKey of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole?
The InChIKey is GFYVGVDNLBWDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-11(2)6-14-10(15-7-11)9-12-8(16-4)5-13(9)3/h5,10H,6-7H2,1-4H3.
What are the key properties of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole?
2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole has a molecular weight of 242.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfanylimidazole is sourced from PubChem (CID 69431426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).