1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione

C11H17NO3S — CID 106246334

IUPAC1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCSCC(C)(O)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H17NO3S/c1-7-8(2)10(14)12(9(7)13)5-11(3,15)6-16-4/h15H,5-6H2,1-4H3
InChIKeySRUCSNNGJKMTKX-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.81
Rot. Bonds4

About 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione

1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 106246334) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID106246334
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCSCC(C)(O)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H17NO3S/c1-7-8(2)10(14)12(9(7)13)5-11(3,15)6-16-4/h15H,5-6H2,1-4H3
InChIKeySRUCSNNGJKMTKX-UHFFFAOYSA-N
XLogP0.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione
CID 166738688
1-(2-Hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione
CID 106246367
1-(2-Hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione
CID 106246369
1-[2-(3-Hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
CID 106305095

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione (CID 106246334) is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione is CSCC(C)(O)CN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is SRUCSNNGJKMTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-7-8(2)10(14)12(9(7)13)5-11(3,15)6-16-4/h15H,5-6H2,1-4H3.
What are the key properties of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione?
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 243.33 g/mol, XLogP of 0.81, 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)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 106246334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).