3-benzylsulfanyl-1-methylpyrrole-2,5-dione

C12H11NO2S — CID 14641704

IUPAC3-benzylsulfanyl-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=C(SCc2ccccc2)C1=O
InChIInChI=1S/C12H11NO2S/c1-13-11(14)7-10(12(13)15)16-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyXCWABRFMDMMCAY-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.80
Rot. Bonds3

About 3-benzylsulfanyl-1-methylpyrrole-2,5-dione

3-benzylsulfanyl-1-methylpyrrole-2,5-dione (PubChem CID 14641704) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-methylpyrrole-2,5-dione
PubChem CID14641704
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name3-benzylsulfanyl-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=C(SCc2ccccc2)C1=O
InChIInChI=1S/C12H11NO2S/c1-13-11(14)7-10(12(13)15)16-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyXCWABRFMDMMCAY-UHFFFAOYSA-N
XLogP1.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-methylpyrrole-2,5-dione (CID 14641704) is 3-benzylsulfanyl-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-methylpyrrole-2,5-dione is CN1C(=O)C=C(SCc2ccccc2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-methylpyrrole-2,5-dione?
The InChIKey is XCWABRFMDMMCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-13-11(14)7-10(12(13)15)16-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-methylpyrrole-2,5-dione?
3-benzylsulfanyl-1-methylpyrrole-2,5-dione has a molecular weight of 233.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 14641704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).