1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione

C10H15NO3S — CID 15315386

IUPAC1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione
SMILESCS(C)=CC(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C10H15NO3S/c1-15(2)7-8(12)5-6-11-9(13)3-4-10(11)14/h7H,3-6H2,1-2H3
InChIKeyKBQWCTAAAZXSNO-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.43
Rot. Bonds4

About 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione

1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione (PubChem CID 15315386) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione
PubChem CID15315386
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione
SMILESCS(C)=CC(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C10H15NO3S/c1-15(2)7-8(12)5-6-11-9(13)3-4-10(11)14/h7H,3-6H2,1-2H3
InChIKeyKBQWCTAAAZXSNO-UHFFFAOYSA-N
XLogP0.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione (CID 15315386) is 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione is CS(C)=CC(=O)CCN1C(=O)CCC1=O.
What is the InChIKey of 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione?
The InChIKey is KBQWCTAAAZXSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-15(2)7-8(12)5-6-11-9(13)3-4-10(11)14/h7H,3-6H2,1-2H3.
What are the key properties of 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione?
1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione has a molecular weight of 229.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 15315386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).