methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate

C11H16N2O2S2 — CID 103346713

IUPACmethyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C2CSC(C)C(C)S2)[nH]1
InChIInChI=1S/C11H16N2O2S2/c1-6-7(2)17-9(5-16-6)10-12-4-8(13-10)11(14)15-3/h4,6-7,9H,5H2,1-3H3,(H,12,13)
InChIKeyURNGNUMYHGCGLR-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.49
Rot. Bonds2

About methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate

methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate (PubChem CID 103346713) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate
PubChem CID103346713
Molecular FormulaC11H16N2O2S2
Molecular Weight272.40 g/mol
Exact Mass272.07
IUPAC Namemethyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C2CSC(C)C(C)S2)[nH]1
InChIInChI=1S/C11H16N2O2S2/c1-6-7(2)17-9(5-16-6)10-12-4-8(13-10)11(14)15-3/h4,6-7,9H,5H2,1-3H3,(H,12,13)
InChIKeyURNGNUMYHGCGLR-UHFFFAOYSA-N
XLogP2.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate (CID 103346713) is methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate is COC(=O)c1cnc(C2CSC(C)C(C)S2)[nH]1.
What is the InChIKey of methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate?
The InChIKey is URNGNUMYHGCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-6-7(2)17-9(5-16-6)10-12-4-8(13-10)11(14)15-3/h4,6-7,9H,5H2,1-3H3,(H,12,13).
What are the key properties of methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate?
methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate has a molecular weight of 272.40 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 103346713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).