(2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate

C35H67NO4S — CID 170771340

IUPAC(2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CN1CCSCC1)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H67NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(37)39-32-33(31-36-27-29-41-30-28-36)40-35(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
InChIKeyNOCQXWCLRWQARA-UHFFFAOYSA-N
MW597.99 g/mol
LogP9.89
Rot. Bonds29

About (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate

(2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate (PubChem CID 170771340) has the molecular formula C35H67NO4S and a molecular weight of 597.99 g/mol. Its IUPAC name is (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate.

Molecular Properties

Compound Name(2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate
PubChem CID170771340
Molecular FormulaC35H67NO4S
Molecular Weight597.99 g/mol
Exact Mass597.48
IUPAC Name(2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CN1CCSCC1)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H67NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(37)39-32-33(31-36-27-29-41-30-28-36)40-35(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
InChIKeyNOCQXWCLRWQARA-UHFFFAOYSA-N
XLogP9.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.99
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate
CID 170771315
[1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate
CID 170771323
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate?
The IUPAC name of (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate (CID 170771340) is (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate.
What is the SMILES notation for (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate?
The canonical SMILES for (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(CN1CCSCC1)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate?
The InChIKey is NOCQXWCLRWQARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(37)39-32-33(31-36-27-29-41-30-28-36)40-35(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3.
What are the key properties of (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate?
(2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate has a molecular weight of 597.99 g/mol, XLogP of 9.89, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate is sourced from PubChem (CID 170771340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).