[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate

C35H68O4S — CID 102060620

IUPAC[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](CS)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)38-31-33(32-40)39-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,40H,3-32H2,1-2H3/t33-/m0/s1
InChIKeyTWDPQMKGQPYVPF-XIFFEERXSA-N
MW584.99 g/mol
LogP11.33
Rot. Bonds32

About [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate

[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate (PubChem CID 102060620) has the molecular formula C35H68O4S and a molecular weight of 584.99 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate
PubChem CID102060620
Molecular FormulaC35H68O4S
Molecular Weight584.99 g/mol
Exact Mass584.48
IUPAC Name[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](CS)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)38-31-33(32-40)39-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,40H,3-32H2,1-2H3/t33-/m0/s1
InChIKeyTWDPQMKGQPYVPF-XIFFEERXSA-N
XLogP11.33
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.99
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate
CID 20839408
(2-acetyloxy-3-sulfanylpropyl) octadecanoate
CID 10982623
[(2R)-2-decanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131811697
[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] nonadecanoate
CID 131809789
(3-henicosanoyloxy-2-tetracosanoyloxypropyl) octacosanoate
CID 165268158
[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate
CID 131817339
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) pentatriacontanoate
CID 165297758
(3-hexadecanoyloxy-2-pentadecanoyloxypropyl) hexadecanoate
CID 131754970
(3-heptadecanoyloxy-2-octacosanoyloxypropyl) octacosanoate
CID 165213854
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131771074
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate (CID 102060620) is [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](CS)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate?
The InChIKey is TWDPQMKGQPYVPF-XIFFEERXSA-N. The full InChI is InChI=1S/C35H68O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)38-31-33(32-40)39-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,40H,3-32H2,1-2H3/t33-/m0/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate?
[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate has a molecular weight of 584.99 g/mol, XLogP of 11.33, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate is sourced from PubChem (CID 102060620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).