3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione

C10H13NO2S — CID 106429850

IUPAC3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione
SMILESC=CCSCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C10H13NO2S/c1-3-5-14-6-4-11-9(12)7-8(2)10(11)13/h3,7H,1,4-6H2,2H3
InChIKeyWBQMVGZWYNLVCX-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.22
Rot. Bonds5

About 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione

3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione (PubChem CID 106429850) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione
PubChem CID106429850
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione
SMILESC=CCSCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C10H13NO2S/c1-3-5-14-6-4-11-9(12)7-8(2)10(11)13/h3,7H,1,4-6H2,2H3
InChIKeyWBQMVGZWYNLVCX-UHFFFAOYSA-N
XLogP1.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione (CID 106429850) is 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione is C=CCSCCN1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione?
The InChIKey is WBQMVGZWYNLVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-5-14-6-4-11-9(12)7-8(2)10(11)13/h3,7H,1,4-6H2,2H3.
What are the key properties of 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione?
3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione has a molecular weight of 211.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 106429850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).