hexadecyl 5-oxothiomorpholine-3-carboxylate

C21H39NO3S — CID 13245540

IUPAChexadecyl 5-oxothiomorpholine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CSCC(=O)N1
InChIInChI=1S/C21H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-21(24)19-17-26-18-20(23)22-19/h19H,2-18H2,1H3,(H,22,23)
InChIKeyKTBSVJXFMLMFBZ-UHFFFAOYSA-N
MW385.61 g/mol
LogP5.24
Rot. Bonds16

About hexadecyl 5-oxothiomorpholine-3-carboxylate

hexadecyl 5-oxothiomorpholine-3-carboxylate (PubChem CID 13245540) has the molecular formula C21H39NO3S and a molecular weight of 385.61 g/mol. Its IUPAC name is hexadecyl 5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Namehexadecyl 5-oxothiomorpholine-3-carboxylate
PubChem CID13245540
Molecular FormulaC21H39NO3S
Molecular Weight385.61 g/mol
Exact Mass385.27
IUPAC Namehexadecyl 5-oxothiomorpholine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CSCC(=O)N1
InChIInChI=1S/C21H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-21(24)19-17-26-18-20(23)22-19/h19H,2-18H2,1H3,(H,22,23)
InChIKeyKTBSVJXFMLMFBZ-UHFFFAOYSA-N
XLogP5.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-oxo-1,3-thiazolidine-4-carboxylate
CID 15184550
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
heptyl pyrrolidine-2-carboxylate
CID 14777077

Frequently Asked Questions

What is the IUPAC name of hexadecyl 5-oxothiomorpholine-3-carboxylate?
The IUPAC name of hexadecyl 5-oxothiomorpholine-3-carboxylate (CID 13245540) is hexadecyl 5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for hexadecyl 5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for hexadecyl 5-oxothiomorpholine-3-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CSCC(=O)N1.
What is the InChIKey of hexadecyl 5-oxothiomorpholine-3-carboxylate?
The InChIKey is KTBSVJXFMLMFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-21(24)19-17-26-18-20(23)22-19/h19H,2-18H2,1H3,(H,22,23).
What are the key properties of hexadecyl 5-oxothiomorpholine-3-carboxylate?
hexadecyl 5-oxothiomorpholine-3-carboxylate has a molecular weight of 385.61 g/mol, XLogP of 5.24, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 13245540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).