3-tetradecanoyloxytetradecanethioic S-acid

C28H54O3S — CID 57309903

IUPAC3-tetradecanoyloxytetradecanethioic S-acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)S
InChIInChI=1S/C28H54O3S/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)31-26(25-28(30)32)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,32)
InChIKeyPTXPCGMEQRBXRF-UHFFFAOYSA-N
MW470.80 g/mol
LogP9.37
Rot. Bonds25

About 3-tetradecanoyloxytetradecanethioic S-acid

3-tetradecanoyloxytetradecanethioic S-acid (PubChem CID 57309903) has the molecular formula C28H54O3S and a molecular weight of 470.80 g/mol. Its IUPAC name is 3-tetradecanoyloxytetradecanethioic S-acid.

Molecular Properties

Compound Name3-tetradecanoyloxytetradecanethioic S-acid
PubChem CID57309903
Molecular FormulaC28H54O3S
Molecular Weight470.80 g/mol
Exact Mass470.38
IUPAC Name3-tetradecanoyloxytetradecanethioic S-acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)S
InChIInChI=1S/C28H54O3S/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)31-26(25-28(30)32)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,32)
InChIKeyPTXPCGMEQRBXRF-UHFFFAOYSA-N
XLogP9.37
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841

Frequently Asked Questions

What is the IUPAC name of 3-tetradecanoyloxytetradecanethioic S-acid?
The IUPAC name of 3-tetradecanoyloxytetradecanethioic S-acid (CID 57309903) is 3-tetradecanoyloxytetradecanethioic S-acid.
What is the SMILES notation for 3-tetradecanoyloxytetradecanethioic S-acid?
The canonical SMILES for 3-tetradecanoyloxytetradecanethioic S-acid is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)S.
What is the InChIKey of 3-tetradecanoyloxytetradecanethioic S-acid?
The InChIKey is PTXPCGMEQRBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3S/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)31-26(25-28(30)32)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,32).
What are the key properties of 3-tetradecanoyloxytetradecanethioic S-acid?
3-tetradecanoyloxytetradecanethioic S-acid has a molecular weight of 470.80 g/mol, XLogP of 9.37, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecanoyloxytetradecanethioic S-acid is sourced from PubChem (CID 57309903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).