2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid

C12H12N2O2S2 — CID 29063549

IUPAC2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCSc1ccc(-n2ccnc2SCC(=O)O)cc1
InChIInChI=1S/C12H12N2O2S2/c1-17-10-4-2-9(3-5-10)14-7-6-13-12(14)18-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyYLRONKBASCBURD-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.77
Rot. Bonds5

About 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 29063549) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID29063549
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCSc1ccc(-n2ccnc2SCC(=O)O)cc1
InChIInChI=1S/C12H12N2O2S2/c1-17-10-4-2-9(3-5-10)14-7-6-13-12(14)18-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyYLRONKBASCBURD-UHFFFAOYSA-N
XLogP2.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465
1-(4-methylphenyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]imidazole
CID 167446542
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 107575719
2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107791452
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 82131580
2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107367987
2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063379
2-[[2-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431584
2-[1-(5-chloro-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 43438544
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 43412452

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid (CID 29063549) is 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid is CSc1ccc(-n2ccnc2SCC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is YLRONKBASCBURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-17-10-4-2-9(3-5-10)14-7-6-13-12(14)18-8-11(15)16/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 280.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 29063549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).