3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid

C9H14N2O2S — CID 28915476

IUPAC3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid
SMILESCc1nc(SCCC(=O)O)n(C)c1C
InChIInChI=1S/C9H14N2O2S/c1-6-7(2)11(3)9(10-6)14-5-4-8(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyPPUGNNPXZMJUDH-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.60
Rot. Bonds4

About 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid

3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid (PubChem CID 28915476) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid
PubChem CID28915476
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid
SMILESCc1nc(SCCC(=O)O)n(C)c1C
InChIInChI=1S/C9H14N2O2S/c1-6-7(2)11(3)9(10-6)14-5-4-8(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyPPUGNNPXZMJUDH-UHFFFAOYSA-N
XLogP1.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid (CID 28915476) is 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid is Cc1nc(SCCC(=O)O)n(C)c1C.
What is the InChIKey of 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid?
The InChIKey is PPUGNNPXZMJUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6-7(2)11(3)9(10-6)14-5-4-8(12)13/h4-5H2,1-3H3,(H,12,13).
What are the key properties of 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid?
3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid has a molecular weight of 214.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,5-trimethylimidazol-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 28915476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).