dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane

C13H19Cl2FNO3PS — CID 54272428

IUPACdibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane
SMILESCCCCOP(=S)(OCCCC)Oc1nc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2FNO3PS/c1-3-5-7-18-21(22,19-8-6-4-2)20-13-11(15)9-10(14)12(16)17-13/h9H,3-8H2,1-2H3
InChIKeyRLCDUARMAHURMY-UHFFFAOYSA-N
MW390.24 g/mol
LogP5.76
Rot. Bonds10

About dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane

dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane (PubChem CID 54272428) has the molecular formula C13H19Cl2FNO3PS and a molecular weight of 390.24 g/mol. Its IUPAC name is dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane
PubChem CID54272428
Molecular FormulaC13H19Cl2FNO3PS
Molecular Weight390.24 g/mol
Exact Mass389.02
IUPAC Namedibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane
SMILESCCCCOP(=S)(OCCCC)Oc1nc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2FNO3PS/c1-3-5-7-18-21(22,19-8-6-4-2)20-13-11(15)9-10(14)12(16)17-13/h9H,3-8H2,1-2H3
InChIKeyRLCDUARMAHURMY-UHFFFAOYSA-N
XLogP5.76
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.24
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane?
The IUPAC name of dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane (CID 54272428) is dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane?
The canonical SMILES for dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane is CCCCOP(=S)(OCCCC)Oc1nc(F)c(Cl)cc1Cl.
What is the InChIKey of dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane?
The InChIKey is RLCDUARMAHURMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2FNO3PS/c1-3-5-7-18-21(22,19-8-6-4-2)20-13-11(15)9-10(14)12(16)17-13/h9H,3-8H2,1-2H3.
What are the key properties of dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane?
dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane has a molecular weight of 390.24 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxy-[(3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 54272428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).