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

C20H16BrCl3NOPS — CID 166676104

IUPAC[2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane
SMILESPCSc1cc(C(Cl)c2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C20H16BrCl3NOPS/c21-13-6-14(22)19(15(23)7-13)20(24)16-8-18(28-11-27)17(9-25-16)26-10-12-4-2-1-3-5-12/h1-9,20H,10-11,27H2
InChIKeyUAWPVGHGURXXSQ-UHFFFAOYSA-N
MW535.66 g/mol
LogP7.98
Rot. Bonds7

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

[2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane (PubChem CID 166676104) has the molecular formula C20H16BrCl3NOPS and a molecular weight of 535.66 g/mol. Its IUPAC name is [2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane.

Molecular Properties

Compound Name[2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane
PubChem CID166676104
Molecular FormulaC20H16BrCl3NOPS
Molecular Weight535.66 g/mol
Exact Mass532.89
IUPAC Name[2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane
SMILESPCSc1cc(C(Cl)c2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C20H16BrCl3NOPS/c21-13-6-14(22)19(15(23)7-13)20(24)16-8-18(28-11-27)17(9-25-16)26-10-12-4-2-1-3-5-12/h1-9,20H,10-11,27H2
InChIKeyUAWPVGHGURXXSQ-UHFFFAOYSA-N
XLogP7.98
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane?
The IUPAC name of [2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane (CID 166676104) is [2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane.
What is the SMILES notation for [2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane?
The canonical SMILES for [2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane is PCSc1cc(C(Cl)c2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1.
What is the InChIKey of [2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane?
The InChIKey is UAWPVGHGURXXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl3NOPS/c21-13-6-14(22)19(15(23)7-13)20(24)16-8-18(28-11-27)17(9-25-16)26-10-12-4-2-1-3-5-12/h1-9,20H,10-11,27H2.
What are the key properties of [2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane?
[2-[(4-bromo-2,6-dichlorophenyl)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane has a molecular weight of 535.66 g/mol, XLogP of 7.98, 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)-chloromethyl]-5-phenylmethoxy-4-pyridinyl]sulfanylmethylphosphane is sourced from PubChem (CID 166676104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).