methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate

C12H12N2O2S — CID 155977147

IUPACmethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2ccnc2SC)c1
InChIInChI=1S/C12H12N2O2S/c1-16-11(15)9-4-3-5-10(8-9)14-7-6-13-12(14)17-2/h3-8H,1-2H3
InChIKeyUQCQOXGSAZOPSA-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate

methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate (PubChem CID 155977147) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
PubChem CID155977147
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2ccnc2SC)c1
InChIInChI=1S/C12H12N2O2S/c1-16-11(15)9-4-3-5-10(8-9)14-7-6-13-12(14)17-2/h3-8H,1-2H3
InChIKeyUQCQOXGSAZOPSA-UHFFFAOYSA-N
XLogP2.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
The IUPAC name of methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate (CID 155977147) is methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
The canonical SMILES for methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate is COC(=O)c1cccc(-n2ccnc2SC)c1.
What is the InChIKey of methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
The InChIKey is UQCQOXGSAZOPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-11(15)9-4-3-5-10(8-9)14-7-6-13-12(14)17-2/h3-8H,1-2H3.
What are the key properties of methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate has a molecular weight of 248.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate is sourced from PubChem (CID 155977147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).