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

C14H16N2O2S — CID 4961804

IUPAC2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1ccc(-n2ccnc2SCC(=O)O)cc1
InChIInChI=1S/C14H16N2O2S/c1-10(2)11-3-5-12(6-4-11)16-8-7-15-14(16)19-9-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)
InChIKeyBDXOPQHGGOHVHP-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.17
Rot. Bonds5

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

2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 4961804) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID4961804
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1ccc(-n2ccnc2SCC(=O)O)cc1
InChIInChI=1S/C14H16N2O2S/c1-10(2)11-3-5-12(6-4-11)16-8-7-15-14(16)19-9-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)
InChIKeyBDXOPQHGGOHVHP-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid (CID 4961804) is 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid is CC(C)c1ccc(-n2ccnc2SCC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is BDXOPQHGGOHVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10(2)11-3-5-12(6-4-11)16-8-7-15-14(16)19-9-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 276.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 4961804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).