3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid

C12H16Cl2NO6PS — CID 102063854

IUPAC3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid
SMILESCCOP(=O)(OCC)Oc1nc(SCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2NO6PS/c1-3-19-22(18,20-4-2)21-11-8(13)7-9(14)12(15-11)23-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyOJLFUOCCXPZMJY-UHFFFAOYSA-N
MW404.21 g/mol
LogP4.52
Rot. Bonds10

About 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid

3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 102063854) has the molecular formula C12H16Cl2NO6PS and a molecular weight of 404.21 g/mol. Its IUPAC name is 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID102063854
Molecular FormulaC12H16Cl2NO6PS
Molecular Weight404.21 g/mol
Exact Mass402.98
IUPAC Name3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid
SMILESCCOP(=O)(OCC)Oc1nc(SCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2NO6PS/c1-3-19-22(18,20-4-2)21-11-8(13)7-9(14)12(15-11)23-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyOJLFUOCCXPZMJY-UHFFFAOYSA-N
XLogP4.52
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,5-Dichloro-6-methylsulfanyl-2-pyridinyl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
CID 90696926
3-[(3,5-Dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 72699445
4-[Ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid
CID 102063857
3-[[3,5-Dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid
CID 146458873
3-[(3,5-Dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid
CID 175394498
S-{3,5-Dichloro-6-[(diethoxyphosphoryl)oxy]pyridin-2-yl}-L-cysteine
CID 71405901
S-{3,5-Dichloro-6-[(diethoxyphosphorothioyl)oxy]pyridin-2-yl}-L-cysteine
CID 71405902
6-[(3,5-Dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid
CID 102063853
3-[(3,5-Dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 102063855
(3,6-Dichloro-5-methylsulfanyl-2-pyridinyl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
CID 163002883

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid (CID 102063854) is 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid is CCOP(=O)(OCC)Oc1nc(SCCC(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is OJLFUOCCXPZMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2NO6PS/c1-3-19-22(18,20-4-2)21-11-8(13)7-9(14)12(15-11)23-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 404.21 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 102063854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).