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

C9H13NO3S — CID 106159460

IUPAC1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione
SMILESCSC(CO)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO3S/c1-6(7(5-11)14-2)10-8(12)3-4-9(10)13/h3-4,6-7,11H,5H2,1-2H3
InChIKeyNKPFLQUGLRKGTA-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.02
Rot. Bonds4

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

1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione (PubChem CID 106159460) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione
PubChem CID106159460
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione
SMILESCSC(CO)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO3S/c1-6(7(5-11)14-2)10-8(12)3-4-9(10)13/h3-4,6-7,11H,5H2,1-2H3
InChIKeyNKPFLQUGLRKGTA-UHFFFAOYSA-N
XLogP0.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.02
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-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione (CID 106159460) is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione is CSC(CO)C(C)N1C(=O)C=CC1=O.
What is the InChIKey of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione?
The InChIKey is NKPFLQUGLRKGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-6(7(5-11)14-2)10-8(12)3-4-9(10)13/h3-4,6-7,11H,5H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione?
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrrole-2,5-dione has a molecular weight of 215.27 g/mol, XLogP of 0.02, 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)pyrrole-2,5-dione is sourced from PubChem (CID 106159460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).