methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate

C13H14N2O2S — CID 728109

IUPACmethyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nccn2C)cc1
InChIInChI=1S/C13H14N2O2S/c1-15-8-7-14-13(15)18-9-10-3-5-11(6-4-10)12(16)17-2/h3-8H,9H2,1-2H3
InChIKeyOJJXQVLKXFKOLA-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate

methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 728109) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate
PubChem CID728109
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Namemethyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nccn2C)cc1
InChIInChI=1S/C13H14N2O2S/c1-15-8-7-14-13(15)18-9-10-3-5-11(6-4-10)12(16)17-2/h3-8H,9H2,1-2H3
InChIKeyOJJXQVLKXFKOLA-UHFFFAOYSA-N
XLogP2.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate (CID 728109) is methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nccn2C)cc1.
What is the InChIKey of methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is OJJXQVLKXFKOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-15-8-7-14-13(15)18-9-10-3-5-11(6-4-10)12(16)17-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 262.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 728109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).