1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione

C19H35NO2S — CID 21260024

IUPAC1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCC(CC)SCCCN1C(=O)CCC1=O
InChIInChI=1S/C19H35NO2S/c1-3-5-6-7-8-9-10-12-17(4-2)23-16-11-15-20-18(21)13-14-19(20)22/h17H,3-16H2,1-2H3
InChIKeyKSNPPBRYJOQIFT-UHFFFAOYSA-N
MW341.56 g/mol
LogP5.18
Rot. Bonds14

About 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione

1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione (PubChem CID 21260024) has the molecular formula C19H35NO2S and a molecular weight of 341.56 g/mol. Its IUPAC name is 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
PubChem CID21260024
Molecular FormulaC19H35NO2S
Molecular Weight341.56 g/mol
Exact Mass341.24
IUPAC Name1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCC(CC)SCCCN1C(=O)CCC1=O
InChIInChI=1S/C19H35NO2S/c1-3-5-6-7-8-9-10-12-17(4-2)23-16-11-15-20-18(21)13-14-19(20)22/h17H,3-16H2,1-2H3
InChIKeyKSNPPBRYJOQIFT-UHFFFAOYSA-N
XLogP5.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 55.18
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'}

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Related Compounds

1-(2-(Decylthio)ethyl)-2-pyrrolidinone
CID 124240
1,2-Decylthioethylazacyclopentane-2-on
CID 22633677
3-Methylsulfanyl-1-(2-oxobutyl)pyrrolidine-2,5-dione;nonane
CID 163644710
3-(2-Aminoethylthio)-1-nonylpyrrolidine-2,5-dione
CID 512847
3-(Hydroxyethylthio)-3-methyl-1-nonylpyrrolidine-2,5-dione
CID 512860
3-[(2-Aminoethyl)thio]-3-methyl-1-nonylpyrrolidine-2,5-dione
CID 512861
N-succinyl-S-acetylcysteamine
CID 129713559
1-Butyl-3-(butylsulfanyl)pyrrolidine-2,5-dione
CID 426442
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
1-(3-Methylsulfanylpropyl)pyrrolidine-2,5-dione
CID 12397954
1-(2-Nonylsulfanylethyl)pyrrolidin-2-one
CID 14128029
1-(4-Octylsulfanylbutyl)pyrrolidin-2-one
CID 14128034

Frequently Asked Questions

What is the IUPAC name of 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione (CID 21260024) is 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione is CCCCCCCCCC(CC)SCCCN1C(=O)CCC1=O.
What is the InChIKey of 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione?
The InChIKey is KSNPPBRYJOQIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2S/c1-3-5-6-7-8-9-10-12-17(4-2)23-16-11-15-20-18(21)13-14-19(20)22/h17H,3-16H2,1-2H3.
What are the key properties of 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione?
1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione has a molecular weight of 341.56 g/mol, XLogP of 5.18, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 21260024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).