2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane

C11H13BrClO3PS — CID 88569187

IUPAC2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane
SMILESCCCSP(=O)(Oc1ccc(Br)cc1Cl)C1CO1
InChIInChI=1S/C11H13BrClO3PS/c1-2-5-18-17(14,11-7-15-11)16-10-4-3-8(12)6-9(10)13/h3-4,6,11H,2,5,7H2,1H3
InChIKeyXZFFPBLDGZPHNA-UHFFFAOYSA-N
MW371.62 g/mol
LogP5.17
Rot. Bonds6

About 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane

2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane (PubChem CID 88569187) has the molecular formula C11H13BrClO3PS and a molecular weight of 371.62 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane
PubChem CID88569187
Molecular FormulaC11H13BrClO3PS
Molecular Weight371.62 g/mol
Exact Mass369.92
IUPAC Name2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane
SMILESCCCSP(=O)(Oc1ccc(Br)cc1Cl)C1CO1
InChIInChI=1S/C11H13BrClO3PS/c1-2-5-18-17(14,11-7-15-11)16-10-4-3-8(12)6-9(10)13/h3-4,6,11H,2,5,7H2,1H3
InChIKeyXZFFPBLDGZPHNA-UHFFFAOYSA-N
XLogP5.17
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate
CID 67718265
3-(4-bromo-2-chlorophenoxy)oxetane
CID 118058057
4-bromo-2-chloro-1-pentan-3-yloxybenzene
CID 68867581
3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one
CID 66366606
4-bromo-2-chloro-1-[(2-methylpropan-2-yl)oxy]benzene
CID 59637134
N-[1-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565383
2-(4-bromo-2-chlorophenoxy)-N-(2-ethoxycyclopropyl)acetamide
CID 119035834
4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene
CID 88836165
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
4-bromo-2-chloro-1-(2,2-dimethylbutoxy)benzene
CID 126752545
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]tetradecanehydrazide
CID 54792058

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane?
The IUPAC name of 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane (CID 88569187) is 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane?
The canonical SMILES for 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane is CCCSP(=O)(Oc1ccc(Br)cc1Cl)C1CO1.
What is the InChIKey of 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane?
The InChIKey is XZFFPBLDGZPHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClO3PS/c1-2-5-18-17(14,11-7-15-11)16-10-4-3-8(12)6-9(10)13/h3-4,6,11H,2,5,7H2,1H3.
What are the key properties of 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane?
2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane has a molecular weight of 371.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane is sourced from PubChem (CID 88569187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).