1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione

C18H33NO2S — CID 21260077

IUPAC1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCCC(C)SCCN1C(=O)CCC1=O
InChIInChI=1S/C18H33NO2S/c1-3-4-5-6-7-8-9-10-11-16(2)22-15-14-19-17(20)12-13-18(19)21/h16H,3-15H2,1-2H3
InChIKeyLKFJJVFJCNONTI-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.79
Rot. Bonds13

About 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione

1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione (PubChem CID 21260077) has the molecular formula C18H33NO2S and a molecular weight of 327.53 g/mol. Its IUPAC name is 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione
PubChem CID21260077
Molecular FormulaC18H33NO2S
Molecular Weight327.53 g/mol
Exact Mass327.22
IUPAC Name1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCCC(C)SCCN1C(=O)CCC1=O
InChIInChI=1S/C18H33NO2S/c1-3-4-5-6-7-8-9-10-11-16(2)22-15-14-19-17(20)12-13-18(19)21/h16H,3-15H2,1-2H3
InChIKeyLKFJJVFJCNONTI-UHFFFAOYSA-N
XLogP4.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.79
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-(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
1-(2-Methylpropyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 14181919

Frequently Asked Questions

What is the IUPAC name of 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione (CID 21260077) is 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione is CCCCCCCCCCC(C)SCCN1C(=O)CCC1=O.
What is the InChIKey of 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione?
The InChIKey is LKFJJVFJCNONTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2S/c1-3-4-5-6-7-8-9-10-11-16(2)22-15-14-19-17(20)12-13-18(19)21/h16H,3-15H2,1-2H3.
What are the key properties of 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione?
1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione has a molecular weight of 327.53 g/mol, XLogP of 4.79, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 21260077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).