1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione

C22H33NO2S — CID 21260073

IUPAC1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione
SMILESCCCCCCCCC(CCC)SN1C(=O)CC(c2ccccc2)C1=O
InChIInChI=1S/C22H33NO2S/c1-3-5-6-7-8-12-16-19(13-4-2)26-23-21(24)17-20(22(23)25)18-14-10-9-11-15-18/h9-11,14-15,19-20H,3-8,12-13,16-17H2,1-2H3
InChIKeyLTUGHGOYRSFXSH-UHFFFAOYSA-N
MW375.58 g/mol
LogP6.10
Rot. Bonds12

About 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione

1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione (PubChem CID 21260073) has the molecular formula C22H33NO2S and a molecular weight of 375.58 g/mol. Its IUPAC name is 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione
PubChem CID21260073
Molecular FormulaC22H33NO2S
Molecular Weight375.58 g/mol
Exact Mass375.22
IUPAC Name1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione
SMILESCCCCCCCCC(CCC)SN1C(=O)CC(c2ccccc2)C1=O
InChIInChI=1S/C22H33NO2S/c1-3-5-6-7-8-12-16-19(13-4-2)26-23-21(24)17-20(22(23)25)18-14-10-9-11-15-18/h9-11,14-15,19-20H,3-8,12-13,16-17H2,1-2H3
InChIKeyLTUGHGOYRSFXSH-UHFFFAOYSA-N
XLogP6.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 56.10
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione
CID 21260078
1-(3-ethyl-2-hydroxypentyl)-3-phenylpyrrolidine-2,5-dione
CID 106288752
6-decyl-1-hydroxy-3-phenylpiperidin-2-one
CID 56985984
5-(2,5-dioxo-3-phenylpyrrolidin-1-yl)hexanoic acid
CID 82846688
(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 98117431
(3R)-1-[3-(diethylamino)propyl]-3-phenylpyrrolidine-2,5-dione
CID 98101275
pentadecan-3-ylsulfanylbenzene
CID 22237783
(4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one
CID 67827026
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
1-[3-(methylamino)propyl]-3-phenylpyrrolidine-2,5-dione
CID 61349210
1-butyl-4-phenylpyrrolidine-2,3-dione
CID 57099004
N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46687120

Frequently Asked Questions

What is the IUPAC name of 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione?
The IUPAC name of 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione (CID 21260073) is 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione is CCCCCCCCC(CCC)SN1C(=O)CC(c2ccccc2)C1=O.
What is the InChIKey of 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione?
The InChIKey is LTUGHGOYRSFXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2S/c1-3-5-6-7-8-12-16-19(13-4-2)26-23-21(24)17-20(22(23)25)18-14-10-9-11-15-18/h9-11,14-15,19-20H,3-8,12-13,16-17H2,1-2H3.
What are the key properties of 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione?
1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione has a molecular weight of 375.58 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 21260073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).