2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C12H11ClN2O2S — CID 81335869

IUPAC2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2cccc(Cl)c2)c(SCC(=O)O)n1
InChIInChI=1S/C12H11ClN2O2S/c1-8-6-15(10-4-2-3-9(13)5-10)12(14-8)18-7-11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyPAONQOIQOYZPER-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.01
Rot. Bonds4

About 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81335869) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81335869
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2cccc(Cl)c2)c(SCC(=O)O)n1
InChIInChI=1S/C12H11ClN2O2S/c1-8-6-15(10-4-2-3-9(13)5-10)12(14-8)18-7-11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyPAONQOIQOYZPER-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81335869) is 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(-c2cccc(Cl)c2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PAONQOIQOYZPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-8-6-15(10-4-2-3-9(13)5-10)12(14-8)18-7-11(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 282.75 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81335869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).