3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane

C18H33NO3S — CID 163644710

IUPAC3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane
SMILESCCC(=O)CN1C(=O)CC(SC)C1=O.CCCCCCCCC
InChIInChI=1S/C9H13NO3S.C9H20/c1-3-6(11)5-10-8(12)4-7(14-2)9(10)13;1-3-5-7-9-8-6-4-2/h7H,3-5H2,1-2H3;3-9H2,1-2H3
InChIKeyIHGUCHLOOASOMO-UHFFFAOYSA-N
MW343.53 g/mol
LogP4.21
Rot. Bonds10

About 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane

3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane (PubChem CID 163644710) has the molecular formula C18H33NO3S and a molecular weight of 343.53 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane.

Molecular Properties

Compound Name3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane
PubChem CID163644710
Molecular FormulaC18H33NO3S
Molecular Weight343.53 g/mol
Exact Mass343.22
IUPAC Name3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane
SMILESCCC(=O)CN1C(=O)CC(SC)C1=O.CCCCCCCCC
InChIInChI=1S/C9H13NO3S.C9H20/c1-3-6(11)5-10-8(12)4-7(14-2)9(10)13;1-3-5-7-9-8-6-4-2/h7H,3-5H2,1-2H3;3-9H2,1-2H3
InChIKeyIHGUCHLOOASOMO-UHFFFAOYSA-N
XLogP4.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane?
The IUPAC name of 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane (CID 163644710) is 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane.
What is the SMILES notation for 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane?
The canonical SMILES for 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane is CCC(=O)CN1C(=O)CC(SC)C1=O.CCCCCCCCC.
What is the InChIKey of 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane?
The InChIKey is IHGUCHLOOASOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S.C9H20/c1-3-6(11)5-10-8(12)4-7(14-2)9(10)13;1-3-5-7-9-8-6-4-2/h7H,3-5H2,1-2H3;3-9H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane?
3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane has a molecular weight of 343.53 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane is sourced from PubChem (CID 163644710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).