1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene

C11H12BrClOS — CID 134988559

IUPAC1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene
SMILESCCCS/C=C(/Cl)Oc1ccc(Br)cc1
InChIInChI=1S/C11H12BrClOS/c1-2-7-15-8-11(13)14-10-5-3-9(12)4-6-10/h3-6,8H,2,7H2,1H3/b11-8-
InChIKeyXXFXKIQZSBAACM-FLIBITNWSA-N
MW307.64 g/mol
LogP5.01
Rot. Bonds5

About 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene

1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene (PubChem CID 134988559) has the molecular formula C11H12BrClOS and a molecular weight of 307.64 g/mol. Its IUPAC name is 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene
PubChem CID134988559
Molecular FormulaC11H12BrClOS
Molecular Weight307.64 g/mol
Exact Mass305.95
IUPAC Name1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene
SMILESCCCS/C=C(/Cl)Oc1ccc(Br)cc1
InChIInChI=1S/C11H12BrClOS/c1-2-7-15-8-11(13)14-10-5-3-9(12)4-6-10/h3-6,8H,2,7H2,1H3/b11-8-
InChIKeyXXFXKIQZSBAACM-FLIBITNWSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene?
The IUPAC name of 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene (CID 134988559) is 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene?
The canonical SMILES for 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene is CCCS/C=C(/Cl)Oc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene?
The InChIKey is XXFXKIQZSBAACM-FLIBITNWSA-N. The full InChI is InChI=1S/C11H12BrClOS/c1-2-7-15-8-11(13)14-10-5-3-9(12)4-6-10/h3-6,8H,2,7H2,1H3/b11-8-.
What are the key properties of 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene?
1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene has a molecular weight of 307.64 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-1-chloro-2-propylsulfanylethenoxy]benzene is sourced from PubChem (CID 134988559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).