1-butylsulfanylpyrrolidine-2,5-dione

C8H13NO2S — CID 102223619

IUPAC1-butylsulfanylpyrrolidine-2,5-dione
SMILESCCCCSN1C(=O)CCC1=O
InChIInChI=1S/C8H13NO2S/c1-2-3-6-12-9-7(10)4-5-8(9)11/h2-6H2,1H3
InChIKeyRPQWWHDMMAFHDO-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.58
Rot. Bonds4

About 1-butylsulfanylpyrrolidine-2,5-dione

1-butylsulfanylpyrrolidine-2,5-dione (PubChem CID 102223619) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-butylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-butylsulfanylpyrrolidine-2,5-dione
PubChem CID102223619
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-butylsulfanylpyrrolidine-2,5-dione
SMILESCCCCSN1C(=O)CCC1=O
InChIInChI=1S/C8H13NO2S/c1-2-3-6-12-9-7(10)4-5-8(9)11/h2-6H2,1H3
InChIKeyRPQWWHDMMAFHDO-UHFFFAOYSA-N
XLogP1.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-butylsulfanylpyrrolidine-2,5-dione (CID 102223619) is 1-butylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-butylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-butylsulfanylpyrrolidine-2,5-dione is CCCCSN1C(=O)CCC1=O.
What is the InChIKey of 1-butylsulfanylpyrrolidine-2,5-dione?
The InChIKey is RPQWWHDMMAFHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-3-6-12-9-7(10)4-5-8(9)11/h2-6H2,1H3.
What are the key properties of 1-butylsulfanylpyrrolidine-2,5-dione?
1-butylsulfanylpyrrolidine-2,5-dione has a molecular weight of 187.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 102223619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).