2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid

C14H16N2O2S — CID 171792438

IUPAC2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid
SMILESCc1cc(CSCc2nccn2C)ccc1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-10-7-11(3-4-12(10)14(17)18)8-19-9-13-15-5-6-16(13)2/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyGEANVPIHZNWZRG-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.86
Rot. Bonds5

About 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid

2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid (PubChem CID 171792438) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid
PubChem CID171792438
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid
SMILESCc1cc(CSCc2nccn2C)ccc1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-10-7-11(3-4-12(10)14(17)18)8-19-9-13-15-5-6-16(13)2/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyGEANVPIHZNWZRG-UHFFFAOYSA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294408
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
CID 113371667
2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid
CID 62131138
2-(ethylsulfanylmethyl)-1-methylimidazole;platinum(2+);chloride
CID 11567222
2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid
CID 60929872
4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79149430
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
but-2-enedioic acid;8-[(1-methylimidazol-2-yl)methylsulfanyl]imidazo[1,2-a]pyrazine
CID 70514362
6-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carboxylic acid
CID 81243730
6-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carboxylic acid
CID 55183263
5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzoic acid
CID 71741821

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid?
The IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid (CID 171792438) is 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid is Cc1cc(CSCc2nccn2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid?
The InChIKey is GEANVPIHZNWZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-7-11(3-4-12(10)14(17)18)8-19-9-13-15-5-6-16(13)2/h3-7H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid?
2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 171792438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).