1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione

C11H17NO3S — CID 106159427

IUPAC1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCSC(CO)C(C)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H17NO3S/c1-6-7(2)11(15)12(10(6)14)8(3)9(5-13)16-4/h8-9,13H,5H2,1-4H3
InChIKeyCNCRELUQFMIWJQ-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.80
Rot. Bonds4

About 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione

1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 106159427) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID106159427
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCSC(CO)C(C)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H17NO3S/c1-6-7(2)11(15)12(10(6)14)8(3)9(5-13)16-4/h8-9,13H,5H2,1-4H3
InChIKeyCNCRELUQFMIWJQ-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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

1-(4-Hydroxybutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
CID 83186883
1-(4-Hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione
CID 106159460
1-(4-Hydroxy-3-methylsulfanylbutan-2-yl)-3-methylpyrrole-2,5-dione
CID 106159462
1-[2-(3-Hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
CID 106305095

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione (CID 106159427) is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione is CSC(CO)C(C)N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is CNCRELUQFMIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-6-7(2)11(15)12(10(6)14)8(3)9(5-13)16-4/h8-9,13H,5H2,1-4H3.
What are the key properties of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 243.33 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 106159427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).