3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione

C16H29NO3S — CID 512860

IUPAC3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(C)(SCCO)C1=O
InChIInChI=1S/C16H29NO3S/c1-3-4-5-6-7-8-9-10-17-14(19)13-16(2,15(17)20)21-12-11-18/h18H,3-13H2,1-2H3
InChIKeyGNPVHUTTYAUCEP-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.98
Rot. Bonds11

About 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione

3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione (PubChem CID 512860) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
PubChem CID512860
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(C)(SCCO)C1=O
InChIInChI=1S/C16H29NO3S/c1-3-4-5-6-7-8-9-10-17-14(19)13-16(2,15(17)20)21-12-11-18/h18H,3-13H2,1-2H3
InChIKeyGNPVHUTTYAUCEP-UHFFFAOYSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
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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Related Compounds

3-[(2-Aminoethyl)thio]-3-methyl-1-nonylpyrrolidine-2,5-dione
CID 512861
3-(1-Hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
CID 18407084
3-(2-Hydroxypropylsulfinyl)-1-octadecylpyrrolidine-2,5-dione
CID 20305192
1-Dodecyl-3-(2-hydroxyethylsulfinyl)pyrrolidine-2,5-dione
CID 20305198
3-(2-Hydroxyethylsulfonyl)-1-icosylpyrrolidine-2,5-dione
CID 20305199
1-Decyl-3-(2-hydroxyethylsulfonyl)pyrrolidine-2,5-dione
CID 20305201
1-(2-Hexyltriacontyl)-3-(2-hydroxyethylsulfinyl)pyrrolidine-2,5-dione
CID 20305202
1-Hexatriacontyl-3-(4-hydroxybutylsulfinyl)pyrrolidine-2,5-dione
CID 20305203
1-(2-Ethylhexyl)-3-(4-hydroxybutylsulfinyl)pyrrolidine-2,5-dione
CID 20305206
3-(2-Hydroxyethylsulfonyl)-1-triacontylpyrrolidine-2,5-dione
CID 20305207
3-(2-Hydroxypropylsulfinyl)-1-tetracosylpyrrolidine-2,5-dione
CID 20305208
3-(2-Hydroxyethylsulfinyl)-1-icosylpyrrolidine-2,5-dione
CID 20305212

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione (CID 512860) is 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione is CCCCCCCCCN1C(=O)CC(C)(SCCO)C1=O.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
The InChIKey is GNPVHUTTYAUCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-3-4-5-6-7-8-9-10-17-14(19)13-16(2,15(17)20)21-12-11-18/h18H,3-13H2,1-2H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione has a molecular weight of 315.48 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione is sourced from PubChem (CID 512860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).