S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate

C21H37NO3S — CID 25256796

IUPACS-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate
SMILESCCCCCCCCCCCCSC(=O)CC1CC(=O)N(CC)C(=O)C1
InChIInChI=1S/C21H37NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-26-21(25)17-18-15-19(23)22(4-2)20(24)16-18/h18H,3-17H2,1-2H3
InChIKeyHKVRLUJOPVZDMF-UHFFFAOYSA-N
MW383.60 g/mol
LogP5.34
Rot. Bonds14

About S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate

S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate (PubChem CID 25256796) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate.

Molecular Properties

Compound NameS-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate
PubChem CID25256796
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC NameS-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate
SMILESCCCCCCCCCCCCSC(=O)CC1CC(=O)N(CC)C(=O)C1
InChIInChI=1S/C21H37NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-26-21(25)17-18-15-19(23)22(4-2)20(24)16-18/h18H,3-17H2,1-2H3
InChIKeyHKVRLUJOPVZDMF-UHFFFAOYSA-N
XLogP5.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.60
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate?
The IUPAC name of S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate (CID 25256796) is S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate.
What is the SMILES notation for S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate?
The canonical SMILES for S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate is CCCCCCCCCCCCSC(=O)CC1CC(=O)N(CC)C(=O)C1.
What is the InChIKey of S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate?
The InChIKey is HKVRLUJOPVZDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-26-21(25)17-18-15-19(23)22(4-2)20(24)16-18/h18H,3-17H2,1-2H3.
What are the key properties of S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate?
S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate has a molecular weight of 383.60 g/mol, XLogP of 5.34, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate is sourced from PubChem (CID 25256796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).