(diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane

C9H14Cl3NO5P2S2 — CID 174282871

IUPAC(diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane
SMILESCCS(CC)=P(O)(Oc1nc(Cl)c(Cl)cc1Cl)OP(O)(O)=S
InChIInChI=1S/C9H14Cl3NO5P2S2/c1-3-22(4-2)20(16,18-19(14,15)21)17-9-7(11)5-6(10)8(12)13-9/h5,16H,3-4H2,1-2H3,(H2,14,15,21)
InChIKeyNQDYWDZCIUBHIF-UHFFFAOYSA-N
MW448.65 g/mol
LogP3.97
Rot. Bonds6

About (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane

(diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane (PubChem CID 174282871) has the molecular formula C9H14Cl3NO5P2S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane.

Molecular Properties

Compound Name(diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane
PubChem CID174282871
Molecular FormulaC9H14Cl3NO5P2S2
Molecular Weight448.65 g/mol
Exact Mass446.89
IUPAC Name(diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane
SMILESCCS(CC)=P(O)(Oc1nc(Cl)c(Cl)cc1Cl)OP(O)(O)=S
InChIInChI=1S/C9H14Cl3NO5P2S2/c1-3-22(4-2)20(16,18-19(14,15)21)17-9-7(11)5-6(10)8(12)13-9/h5,16H,3-4H2,1-2H3,(H2,14,15,21)
InChIKeyNQDYWDZCIUBHIF-UHFFFAOYSA-N
XLogP3.97
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?
The IUPAC name of (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane (CID 174282871) is (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane.
What is the SMILES notation for (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?
The canonical SMILES for (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane is CCS(CC)=P(O)(Oc1nc(Cl)c(Cl)cc1Cl)OP(O)(O)=S.
What is the InChIKey of (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?
The InChIKey is NQDYWDZCIUBHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl3NO5P2S2/c1-3-22(4-2)20(16,18-19(14,15)21)17-9-7(11)5-6(10)8(12)13-9/h5,16H,3-4H2,1-2H3,(H2,14,15,21).
What are the key properties of (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?
(diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane has a molecular weight of 448.65 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (diethyl-λ4-sulfanylidene)-dihydroxyphosphinothioyloxy-hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane is sourced from PubChem (CID 174282871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).