methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate

C10H14N2O2S2 — CID 115388721

IUPACmethyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C2SCCSC2C)[nH]1
InChIInChI=1S/C10H14N2O2S2/c1-6-8(16-4-3-15-6)9-11-5-7(12-9)10(13)14-2/h5-6,8H,3-4H2,1-2H3,(H,11,12)
InChIKeyZGDRFDVTJRSPJW-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.11
Rot. Bonds2

About methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate

methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate (PubChem CID 115388721) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate
PubChem CID115388721
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C2SCCSC2C)[nH]1
InChIInChI=1S/C10H14N2O2S2/c1-6-8(16-4-3-15-6)9-11-5-7(12-9)10(13)14-2/h5-6,8H,3-4H2,1-2H3,(H,11,12)
InChIKeyZGDRFDVTJRSPJW-UHFFFAOYSA-N
XLogP2.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate (CID 115388721) is methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate is COC(=O)c1cnc(C2SCCSC2C)[nH]1.
What is the InChIKey of methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate?
The InChIKey is ZGDRFDVTJRSPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-6-8(16-4-3-15-6)9-11-5-7(12-9)10(13)14-2/h5-6,8H,3-4H2,1-2H3,(H,11,12).
What are the key properties of methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate?
methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate has a molecular weight of 258.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 115388721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).