3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione

C19H35NO2S — CID 139407148

IUPAC3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione
SMILESCCCCCCCC(CCCCCCC)SC1CC(=O)NC1=O
InChIInChI=1S/C19H35NO2S/c1-3-5-7-9-11-13-16(14-12-10-8-6-4-2)23-17-15-18(21)20-19(17)22/h16-17H,3-15H2,1-2H3,(H,20,21,22)
InChIKeyDHGCESAAPZDHPX-UHFFFAOYSA-N
MW341.56 g/mol
LogP5.22
Rot. Bonds14

About 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione

3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 139407148) has the molecular formula C19H35NO2S and a molecular weight of 341.56 g/mol. Its IUPAC name is 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione
PubChem CID139407148
Molecular FormulaC19H35NO2S
Molecular Weight341.56 g/mol
Exact Mass341.24
IUPAC Name3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione
SMILESCCCCCCCC(CCCCCCC)SC1CC(=O)NC1=O
InChIInChI=1S/C19H35NO2S/c1-3-5-7-9-11-13-16(14-12-10-8-6-4-2)23-17-15-18(21)20-19(17)22/h16-17H,3-15H2,1-2H3,(H,20,21,22)
InChIKeyDHGCESAAPZDHPX-UHFFFAOYSA-N
XLogP5.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
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

3-heptadecan-3-ylpyrrolidine-2,5-dione
CID 69050802
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
(3R)-3-methylsulfanylpyrrolidine-2,5-dione
CID 130632888
3-[(2,5-dioxopyrrolidin-3-yl)disulfanyl]pyrrolidine-2,5-dione;propanoic acid
CID 87423107
3-(2-ethylhexyl)pyrrolidine-2,5-dione
CID 172620709
3-undec-1-enylpyrrolidine-2,5-dione
CID 70619717
3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
CID 23513051
5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4612214
6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane
CID 145348707
6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
CID 154980644
2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one
CID 69436935
3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal
CID 166931413

Frequently Asked Questions

What is the IUPAC name of 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione (CID 139407148) is 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione is CCCCCCCC(CCCCCCC)SC1CC(=O)NC1=O.
What is the InChIKey of 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is DHGCESAAPZDHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2S/c1-3-5-7-9-11-13-16(14-12-10-8-6-4-2)23-17-15-18(21)20-19(17)22/h16-17H,3-15H2,1-2H3,(H,20,21,22).
What are the key properties of 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione?
3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 341.56 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 139407148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).