1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione

C10H15NO3S — CID 106246369

IUPAC1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione
SMILESCSCC(C)(O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C10H15NO3S/c1-7-4-8(12)11(9(7)13)5-10(2,14)6-15-3/h4,14H,5-6H2,1-3H3
InChIKeyWFMYAVXQMWKURV-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.42
Rot. Bonds4

About 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione

1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione (PubChem CID 106246369) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione
PubChem CID106246369
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione
SMILESCSCC(C)(O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C10H15NO3S/c1-7-4-8(12)11(9(7)13)5-10(2,14)6-15-3/h4,14H,5-6H2,1-3H3
InChIKeyWFMYAVXQMWKURV-UHFFFAOYSA-N
XLogP0.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione (CID 106246369) is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione is CSCC(C)(O)CN1C(=O)C=C(C)C1=O.
What is the InChIKey of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione?
The InChIKey is WFMYAVXQMWKURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-7-4-8(12)11(9(7)13)5-10(2,14)6-15-3/h4,14H,5-6H2,1-3H3.
What are the key properties of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione?
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione has a molecular weight of 229.30 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 106246369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).