1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene

C12H14BrClOS — CID 134988915

IUPAC1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene
SMILESCCCCS/C=C(/Cl)Oc1ccc(Br)cc1
InChIInChI=1S/C12H14BrClOS/c1-2-3-8-16-9-12(14)15-11-6-4-10(13)5-7-11/h4-7,9H,2-3,8H2,1H3/b12-9-
InChIKeyZSPBVCOVLKRODO-XFXZXTDPSA-N
MW321.67 g/mol
LogP5.40
Rot. Bonds6

About 1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene

1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene (PubChem CID 134988915) has the molecular formula C12H14BrClOS and a molecular weight of 321.67 g/mol. Its IUPAC name is 1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene
PubChem CID134988915
Molecular FormulaC12H14BrClOS
Molecular Weight321.67 g/mol
Exact Mass319.96
IUPAC Name1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene
SMILESCCCCS/C=C(/Cl)Oc1ccc(Br)cc1
InChIInChI=1S/C12H14BrClOS/c1-2-3-8-16-9-12(14)15-11-6-4-10(13)5-7-11/h4-7,9H,2-3,8H2,1H3/b12-9-
InChIKeyZSPBVCOVLKRODO-XFXZXTDPSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.67
LogP ≤ 55.40
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)-2-butylsulfanyl-1-chloroethenoxy]benzene?
The IUPAC name of 1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene (CID 134988915) is 1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene?
The canonical SMILES for 1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene is CCCCS/C=C(/Cl)Oc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene?
The InChIKey is ZSPBVCOVLKRODO-XFXZXTDPSA-N. The full InChI is InChI=1S/C12H14BrClOS/c1-2-3-8-16-9-12(14)15-11-6-4-10(13)5-7-11/h4-7,9H,2-3,8H2,1H3/b12-9-.
What are the key properties of 1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene?
1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene has a molecular weight of 321.67 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-2-butylsulfanyl-1-chloroethenoxy]benzene is sourced from PubChem (CID 134988915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).