[2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane

C20H17BrCl2NOPS — CID 166675932

IUPAC[2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane
SMILESPCSc1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C20H17BrCl2NOPS/c21-14-6-17(22)16(18(23)7-14)8-15-9-20(27-12-26)19(10-24-15)25-11-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12,26H2
InChIKeyRDFWFNSNOLKMDZ-UHFFFAOYSA-N
MW501.21 g/mol
LogP7.25
Rot. Bonds7

About [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane

[2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane (PubChem CID 166675932) has the molecular formula C20H17BrCl2NOPS and a molecular weight of 501.21 g/mol. Its IUPAC name is [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane.

Molecular Properties

Compound Name[2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane
PubChem CID166675932
Molecular FormulaC20H17BrCl2NOPS
Molecular Weight501.21 g/mol
Exact Mass498.93
IUPAC Name[2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane
SMILESPCSc1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C20H17BrCl2NOPS/c21-14-6-17(22)16(18(23)7-14)8-15-9-20(27-12-26)19(10-24-15)25-11-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12,26H2
InChIKeyRDFWFNSNOLKMDZ-UHFFFAOYSA-N
XLogP7.25
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.21
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane?
The IUPAC name of [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane (CID 166675932) is [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane.
What is the SMILES notation for [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane?
The canonical SMILES for [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane is PCSc1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1.
What is the InChIKey of [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane?
The InChIKey is RDFWFNSNOLKMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2NOPS/c21-14-6-17(22)16(18(23)7-14)8-15-9-20(27-12-26)19(10-24-15)25-11-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12,26H2.
What are the key properties of [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane?
[2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane has a molecular weight of 501.21 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane is sourced from PubChem (CID 166675932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).