2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid

C10H16N2O2S — CID 66153052

IUPAC2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cncn1C(C)C)C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-7(2)12-6-11-4-9(12)5-15-8(3)10(13)14/h4,6-8H,5H2,1-3H3,(H,13,14)
InChIKeyAUMIXFLMYRYSCD-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.17
Rot. Bonds5

About 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid

2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 66153052) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID66153052
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cncn1C(C)C)C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-7(2)12-6-11-4-9(12)5-15-8(3)10(13)14/h4,6-8H,5H2,1-3H3,(H,13,14)
InChIKeyAUMIXFLMYRYSCD-UHFFFAOYSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid (CID 66153052) is 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid is CC(SCc1cncn1C(C)C)C(=O)O.
What is the InChIKey of 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is AUMIXFLMYRYSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7(2)12-6-11-4-9(12)5-15-8(3)10(13)14/h4,6-8H,5H2,1-3H3,(H,13,14).
What are the key properties of 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid?
2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 228.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 66153052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).