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

C16H29NO3S — CID 18407084

IUPAC3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(C)(SC(C)O)C1=O
InChIInChI=1S/C16H29NO3S/c1-4-5-6-7-8-9-10-11-17-14(19)12-16(3,15(17)20)21-13(2)18/h13,18H,4-12H2,1-3H3
InChIKeyMOQDMYUYVSYOST-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.33
Rot. Bonds10

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

3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione (PubChem CID 18407084) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
PubChem CID18407084
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(C)(SC(C)O)C1=O
InChIInChI=1S/C16H29NO3S/c1-4-5-6-7-8-9-10-11-17-14(19)12-16(3,15(17)20)21-13(2)18/h13,18H,4-12H2,1-3H3
InChIKeyMOQDMYUYVSYOST-UHFFFAOYSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione (CID 18407084) is 3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione is CCCCCCCCCN1C(=O)CC(C)(SC(C)O)C1=O.
What is the InChIKey of 3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
The InChIKey is MOQDMYUYVSYOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-4-5-6-7-8-9-10-11-17-14(19)12-16(3,15(17)20)21-13(2)18/h13,18H,4-12H2,1-3H3.
What are the key properties of 3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione has a molecular weight of 315.48 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione is sourced from PubChem (CID 18407084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).