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

C12H16Cl2NO5PS2 — CID 72699445

IUPAC3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
SMILESCCOP(=S)(OCC)Oc1nc(SCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2NO5PS2/c1-3-18-21(22,19-4-2)20-11-8(13)7-9(14)12(15-11)23-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyGGXVAEWCRBKPDP-UHFFFAOYSA-N
MW420.28 g/mol
LogP4.63
Rot. Bonds10

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

3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 72699445) has the molecular formula C12H16Cl2NO5PS2 and a molecular weight of 420.28 g/mol. Its IUPAC name is 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID72699445
Molecular FormulaC12H16Cl2NO5PS2
Molecular Weight420.28 g/mol
Exact Mass418.96
IUPAC Name3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
SMILESCCOP(=S)(OCC)Oc1nc(SCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2NO5PS2/c1-3-18-21(22,19-4-2)20-11-8(13)7-9(14)12(15-11)23-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyGGXVAEWCRBKPDP-UHFFFAOYSA-N
XLogP4.63
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.63
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
(3,5-Dichloro-6-propylsulfanyl-2-pyridinyl) methanesulfonate
CID 13823490
(3,5-Dichloro-6-propylsulfinyl-2-pyridinyl) methanesulfonate
CID 13823491
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
(Diethyl-lambda4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-lambda5-phosphane
CID 163883982
4-[Hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid
CID 166784620
(Diethyl-lambda4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-lambda5-phosphane
CID 174282871
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid (CID 72699445) is 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid is CCOP(=S)(OCC)Oc1nc(SCCC(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is GGXVAEWCRBKPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2NO5PS2/c1-3-18-21(22,19-4-2)20-11-8(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-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 420.28 g/mol, XLogP of 4.63, 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-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 72699445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).