2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid

C13H14N2O2S — CID 4961713

IUPAC2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2ccnc2SCC(=O)O)cc1C
InChIInChI=1S/C13H14N2O2S/c1-9-3-4-11(7-10(9)2)15-6-5-14-13(15)18-8-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyMKJVZQNSMLUQKV-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.67
Rot. Bonds4

About 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 4961713) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID4961713
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2ccnc2SCC(=O)O)cc1C
InChIInChI=1S/C13H14N2O2S/c1-9-3-4-11(7-10(9)2)15-6-5-14-13(15)18-8-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyMKJVZQNSMLUQKV-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid (CID 4961713) is 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid is Cc1ccc(-n2ccnc2SCC(=O)O)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is MKJVZQNSMLUQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-3-4-11(7-10(9)2)15-6-5-14-13(15)18-8-12(16)17/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 262.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 4961713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).