3,5-dibromo-2,4-difluorobenzenethiol

C6H2Br2F2S — CID 121228022

IUPAC3,5-dibromo-2,4-difluorobenzenethiol
SMILESFc1c(S)cc(Br)c(F)c1Br
InChIInChI=1S/C6H2Br2F2S/c7-2-1-3(11)6(10)4(8)5(2)9/h1,11H
InChIKeyZMIARGJREZIHLW-UHFFFAOYSA-N
MW303.95 g/mol
LogP3.78
Rot. Bonds

About 3,5-dibromo-2,4-difluorobenzenethiol

3,5-dibromo-2,4-difluorobenzenethiol (PubChem CID 121228022) has the molecular formula C6H2Br2F2S and a molecular weight of 303.95 g/mol. Its IUPAC name is 3,5-dibromo-2,4-difluorobenzenethiol.

Molecular Properties

Compound Name3,5-dibromo-2,4-difluorobenzenethiol
PubChem CID121228022
Molecular FormulaC6H2Br2F2S
Molecular Weight303.95 g/mol
Exact Mass301.82
IUPAC Name3,5-dibromo-2,4-difluorobenzenethiol
SMILESFc1c(S)cc(Br)c(F)c1Br
InChIInChI=1S/C6H2Br2F2S/c7-2-1-3(11)6(10)4(8)5(2)9/h1,11H
InChIKeyZMIARGJREZIHLW-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.95
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2,4-difluorobenzenethiol?
The IUPAC name of 3,5-dibromo-2,4-difluorobenzenethiol (CID 121228022) is 3,5-dibromo-2,4-difluorobenzenethiol.
What is the SMILES notation for 3,5-dibromo-2,4-difluorobenzenethiol?
The canonical SMILES for 3,5-dibromo-2,4-difluorobenzenethiol is Fc1c(S)cc(Br)c(F)c1Br.
What is the InChIKey of 3,5-dibromo-2,4-difluorobenzenethiol?
The InChIKey is ZMIARGJREZIHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br2F2S/c7-2-1-3(11)6(10)4(8)5(2)9/h1,11H.
What are the key properties of 3,5-dibromo-2,4-difluorobenzenethiol?
3,5-dibromo-2,4-difluorobenzenethiol has a molecular weight of 303.95 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2,4-difluorobenzenethiol is sourced from PubChem (CID 121228022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).