[3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate

C20H41O5PS2 — CID 164685657

IUPAC[3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=S)S)OC
InChIInChI=1S/C20H41O5PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)24-17-19(23-2)18-25-26(22,27)28/h19H,3-18H2,1-2H3,(H2,22,27,28)
InChIKeyUAYTXQYJNWYKGN-UHFFFAOYSA-N
MW456.65 g/mol
LogP6.19
Rot. Bonds20

About [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate

[3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate (PubChem CID 164685657) has the molecular formula C20H41O5PS2 and a molecular weight of 456.65 g/mol. Its IUPAC name is [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate
PubChem CID164685657
Molecular FormulaC20H41O5PS2
Molecular Weight456.65 g/mol
Exact Mass456.21
IUPAC Name[3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=S)S)OC
InChIInChI=1S/C20H41O5PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)24-17-19(23-2)18-25-26(22,27)28/h19H,3-18H2,1-2H3,(H2,22,27,28)
InChIKeyUAYTXQYJNWYKGN-UHFFFAOYSA-N
XLogP6.19
TPSA64.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxypropyl pentadecanoate
CID 528846
(3-dodecanoyloxy-2-methoxypropyl)phosphonic acid
CID 11515869
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate?
The IUPAC name of [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate (CID 164685657) is [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate.
What is the SMILES notation for [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate?
The canonical SMILES for [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=S)S)OC.
What is the InChIKey of [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate?
The InChIKey is UAYTXQYJNWYKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41O5PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)24-17-19(23-2)18-25-26(22,27)28/h19H,3-18H2,1-2H3,(H2,22,27,28).
What are the key properties of [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate?
[3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate has a molecular weight of 456.65 g/mol, XLogP of 6.19, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate is sourced from PubChem (CID 164685657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).