4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one

C7H9NO3S — CID 54709936

IUPAC4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(O)C(CS)NC1=O
InChIInChI=1S/C7H9NO3S/c1-3(9)5-6(10)4(2-12)8-7(5)11/h4,10,12H,2H2,1H3,(H,8,11)
InChIKeyMNXPOGKDIRHPND-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.18
Rot. Bonds2

About 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one

4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one (PubChem CID 54709936) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one
PubChem CID54709936
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(O)C(CS)NC1=O
InChIInChI=1S/C7H9NO3S/c1-3(9)5-6(10)4(2-12)8-7(5)11/h4,10,12H,2H2,1H3,(H,8,11)
InChIKeyMNXPOGKDIRHPND-UHFFFAOYSA-N
XLogP-0.18
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one (CID 54709936) is 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one is CC(=O)C1=C(O)C(CS)NC1=O.
What is the InChIKey of 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one?
The InChIKey is MNXPOGKDIRHPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-3(9)5-6(10)4(2-12)8-7(5)11/h4,10,12H,2H2,1H3,(H,8,11).
What are the key properties of 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one?
4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one has a molecular weight of 187.22 g/mol, XLogP of -0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 54709936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).