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

C9H13Cl3NO3PS — CID 163883982

IUPAC(diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane
SMILESCCS(CC)=P(O)(O)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H13Cl3NO3PS/c1-3-18(4-2)17(14,15)16-9-7(11)5-6(10)8(12)13-9/h5,14-15H,3-4H2,1-2H3
InChIKeyCSFQGABKDPFLEX-UHFFFAOYSA-N
MW352.61 g/mol
LogP3.74
Rot. Bonds4

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

(diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane (PubChem CID 163883982) has the molecular formula C9H13Cl3NO3PS and a molecular weight of 352.61 g/mol. Its IUPAC name is (diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane.

Molecular Properties

Compound Name(diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane
PubChem CID163883982
Molecular FormulaC9H13Cl3NO3PS
Molecular Weight352.61 g/mol
Exact Mass350.94
IUPAC Name(diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane
SMILESCCS(CC)=P(O)(O)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H13Cl3NO3PS/c1-3-18(4-2)17(14,15)16-9-7(11)5-6(10)8(12)13-9/h5,14-15H,3-4H2,1-2H3
InChIKeyCSFQGABKDPFLEX-UHFFFAOYSA-N
XLogP3.74
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?
The IUPAC name of (diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane (CID 163883982) is (diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane.
What is the SMILES notation for (diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?
The canonical SMILES for (diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane is CCS(CC)=P(O)(O)Oc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?
The InChIKey is CSFQGABKDPFLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3NO3PS/c1-3-18(4-2)17(14,15)16-9-7(11)5-6(10)8(12)13-9/h5,14-15H,3-4H2,1-2H3.
What are the key properties of (diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?
(diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane has a molecular weight of 352.61 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (diethyl-λ4-sulfanylidene)-dihydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane is sourced from PubChem (CID 163883982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).