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

C15H22Cl2NO5PS2 — CID 102063853

IUPAC6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid
SMILESCCOP(=S)(OCC)Oc1nc(SCCCCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C15H22Cl2NO5PS2/c1-3-21-24(25,22-4-2)23-14-11(16)10-12(17)15(18-14)26-9-7-5-6-8-13(19)20/h10H,3-9H2,1-2H3,(H,19,20)
InChIKeyZPLWRHAFQLMRPF-UHFFFAOYSA-N
MW462.36 g/mol
LogP5.80
Rot. Bonds13

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

6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid (PubChem CID 102063853) has the molecular formula C15H22Cl2NO5PS2 and a molecular weight of 462.36 g/mol. Its IUPAC name is 6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid
PubChem CID102063853
Molecular FormulaC15H22Cl2NO5PS2
Molecular Weight462.36 g/mol
Exact Mass461.01
IUPAC Name6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid
SMILESCCOP(=S)(OCC)Oc1nc(SCCCCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C15H22Cl2NO5PS2/c1-3-21-24(25,22-4-2)23-14-11(16)10-12(17)15(18-14)26-9-7-5-6-8-13(19)20/h10H,3-9H2,1-2H3,(H,19,20)
InChIKeyZPLWRHAFQLMRPF-UHFFFAOYSA-N
XLogP5.80
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
3-[(3,5-Dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 102063854
3-[(3,5-Dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 102063855

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid?
The IUPAC name of 6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid (CID 102063853) is 6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid.
What is the SMILES notation for 6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid?
The canonical SMILES for 6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid is CCOP(=S)(OCC)Oc1nc(SCCCCCC(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid?
The InChIKey is ZPLWRHAFQLMRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2NO5PS2/c1-3-21-24(25,22-4-2)23-14-11(16)10-12(17)15(18-14)26-9-7-5-6-8-13(19)20/h10H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid?
6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid has a molecular weight of 462.36 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid is sourced from PubChem (CID 102063853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).