3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid

C6H8N2O3S — CID 122707358

IUPAC3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSC1=NCC(=O)N1
InChIInChI=1S/C6H8N2O3S/c9-4-3-7-6(8-4)12-2-1-5(10)11/h1-3H2,(H,10,11)(H,7,8,9)
InChIKeyOPFXPRYFNNILCR-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.32
Rot. Bonds3

About 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid

3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid (PubChem CID 122707358) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid
PubChem CID122707358
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSC1=NCC(=O)N1
InChIInChI=1S/C6H8N2O3S/c9-4-3-7-6(8-4)12-2-1-5(10)11/h1-3H2,(H,10,11)(H,7,8,9)
InChIKeyOPFXPRYFNNILCR-UHFFFAOYSA-N
XLogP-0.32
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid (CID 122707358) is 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid is O=C(O)CCSC1=NCC(=O)N1.
What is the InChIKey of 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is OPFXPRYFNNILCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c9-4-3-7-6(8-4)12-2-1-5(10)11/h1-3H2,(H,10,11)(H,7,8,9).
What are the key properties of 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid?
3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 188.21 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 122707358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).