methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate

C13H14N2O2S — CID 66097402

IUPACmethyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(CSc2ccccc2C)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-9-5-3-4-6-11(9)18-8-12-14-7-10(15-12)13(16)17-2/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyLXAQMQYHHYCARF-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.80
Rot. Bonds4

About methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate

methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate (PubChem CID 66097402) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate
PubChem CID66097402
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Namemethyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(CSc2ccccc2C)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-9-5-3-4-6-11(9)18-8-12-14-7-10(15-12)13(16)17-2/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyLXAQMQYHHYCARF-UHFFFAOYSA-N
XLogP2.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate (CID 66097402) is methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(CSc2ccccc2C)[nH]1.
What is the InChIKey of methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate?
The InChIKey is LXAQMQYHHYCARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-5-3-4-6-11(9)18-8-12-14-7-10(15-12)13(16)17-2/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate?
methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 66097402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).