4-bromo-2-(2,4-difluorophenyl)benzenethiol

C12H7BrF2S — CID 123925932

IUPAC4-bromo-2-(2,4-difluorophenyl)benzenethiol
SMILESFc1ccc(-c2cc(Br)ccc2S)c(F)c1
InChIInChI=1S/C12H7BrF2S/c13-7-1-4-12(16)10(5-7)9-3-2-8(14)6-11(9)15/h1-6,16H
InChIKeyZLYMLPXLZDAECM-UHFFFAOYSA-N
MW301.16 g/mol
LogP4.68
Rot. Bonds1

About 4-bromo-2-(2,4-difluorophenyl)benzenethiol

4-bromo-2-(2,4-difluorophenyl)benzenethiol (PubChem CID 123925932) has the molecular formula C12H7BrF2S and a molecular weight of 301.16 g/mol. Its IUPAC name is 4-bromo-2-(2,4-difluorophenyl)benzenethiol.

Molecular Properties

Compound Name4-bromo-2-(2,4-difluorophenyl)benzenethiol
PubChem CID123925932
Molecular FormulaC12H7BrF2S
Molecular Weight301.16 g/mol
Exact Mass299.94
IUPAC Name4-bromo-2-(2,4-difluorophenyl)benzenethiol
SMILESFc1ccc(-c2cc(Br)ccc2S)c(F)c1
InChIInChI=1S/C12H7BrF2S/c13-7-1-4-12(16)10(5-7)9-3-2-8(14)6-11(9)15/h1-6,16H
InChIKeyZLYMLPXLZDAECM-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,4-difluorophenyl)benzenethiol?
The IUPAC name of 4-bromo-2-(2,4-difluorophenyl)benzenethiol (CID 123925932) is 4-bromo-2-(2,4-difluorophenyl)benzenethiol.
What is the SMILES notation for 4-bromo-2-(2,4-difluorophenyl)benzenethiol?
The canonical SMILES for 4-bromo-2-(2,4-difluorophenyl)benzenethiol is Fc1ccc(-c2cc(Br)ccc2S)c(F)c1.
What is the InChIKey of 4-bromo-2-(2,4-difluorophenyl)benzenethiol?
The InChIKey is ZLYMLPXLZDAECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2S/c13-7-1-4-12(16)10(5-7)9-3-2-8(14)6-11(9)15/h1-6,16H.
What are the key properties of 4-bromo-2-(2,4-difluorophenyl)benzenethiol?
4-bromo-2-(2,4-difluorophenyl)benzenethiol has a molecular weight of 301.16 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,4-difluorophenyl)benzenethiol is sourced from PubChem (CID 123925932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).