3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid

C13H8Cl6N3O4PS — CID 166784613

IUPAC3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid
SMILESO=C(O)CCNP(=S)(Oc1nc(Cl)c(Cl)cc1Cl)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H8Cl6N3O4PS/c14-5-3-7(16)12(21-10(5)18)25-27(28,20-2-1-9(23)24)26-13-8(17)4-6(15)11(19)22-13/h3-4H,1-2H2,(H,20,28)(H,23,24)
InChIKeyJSPVJHDKMNQZFC-UHFFFAOYSA-N
MW545.98 g/mol
LogP6.14
Rot. Bonds8

About 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid

3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid (PubChem CID 166784613) has the molecular formula C13H8Cl6N3O4PS and a molecular weight of 545.98 g/mol. Its IUPAC name is 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid
PubChem CID166784613
Molecular FormulaC13H8Cl6N3O4PS
Molecular Weight545.98 g/mol
Exact Mass542.81
IUPAC Name3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid
SMILESO=C(O)CCNP(=S)(Oc1nc(Cl)c(Cl)cc1Cl)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H8Cl6N3O4PS/c14-5-3-7(16)12(21-10(5)18)25-27(28,20-2-1-9(23)24)26-13-8(17)4-6(15)11(19)22-13/h3-4H,1-2H2,(H,20,28)(H,23,24)
InChIKeyJSPVJHDKMNQZFC-UHFFFAOYSA-N
XLogP6.14
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.98
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid
CID 175194272
3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 102063855
diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane
CID 87195057
ethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 3085207
N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide
CID 54113454
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683
N-(2-methylpyrazol-3-yl)-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetamide
CID 19890366
N-(2-ethyl-5-methylpyrazol-3-yl)-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetamide
CID 19890364
3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one
CID 173392271
ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 6420749
N-butan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)amino]propanamide
CID 102750885
3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 122016249

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid?
The IUPAC name of 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid (CID 166784613) is 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid.
What is the SMILES notation for 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid?
The canonical SMILES for 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid is O=C(O)CCNP(=S)(Oc1nc(Cl)c(Cl)cc1Cl)Oc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid?
The InChIKey is JSPVJHDKMNQZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl6N3O4PS/c14-5-3-7(16)12(21-10(5)18)25-27(28,20-2-1-9(23)24)26-13-8(17)4-6(15)11(19)22-13/h3-4H,1-2H2,(H,20,28)(H,23,24).
What are the key properties of 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid?
3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid has a molecular weight of 545.98 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioylamino]propanoic acid is sourced from PubChem (CID 166784613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).