2-(4-bromo-2-fluorophenyl)benzenethiol

C12H8BrFS — CID 175601829

IUPAC2-(4-bromo-2-fluorophenyl)benzenethiol
SMILESFc1cc(Br)ccc1-c1ccccc1S
InChIInChI=1S/C12H8BrFS/c13-8-5-6-9(11(14)7-8)10-3-1-2-4-12(10)15/h1-7,15H
InChIKeyVCDPTPVPRWFTAH-UHFFFAOYSA-N
MW283.17 g/mol
LogP4.54
Rot. Bonds1

About 2-(4-bromo-2-fluorophenyl)benzenethiol

2-(4-bromo-2-fluorophenyl)benzenethiol (PubChem CID 175601829) has the molecular formula C12H8BrFS and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)benzenethiol.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)benzenethiol
PubChem CID175601829
Molecular FormulaC12H8BrFS
Molecular Weight283.17 g/mol
Exact Mass281.95
IUPAC Name2-(4-bromo-2-fluorophenyl)benzenethiol
SMILESFc1cc(Br)ccc1-c1ccccc1S
InChIInChI=1S/C12H8BrFS/c13-8-5-6-9(11(14)7-8)10-3-1-2-4-12(10)15/h1-7,15H
InChIKeyVCDPTPVPRWFTAH-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 54.54
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 2-(4-bromo-2-fluorophenyl)benzenethiol?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)benzenethiol (CID 175601829) is 2-(4-bromo-2-fluorophenyl)benzenethiol.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)benzenethiol?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)benzenethiol is Fc1cc(Br)ccc1-c1ccccc1S.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)benzenethiol?
The InChIKey is VCDPTPVPRWFTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFS/c13-8-5-6-9(11(14)7-8)10-3-1-2-4-12(10)15/h1-7,15H.
What are the key properties of 2-(4-bromo-2-fluorophenyl)benzenethiol?
2-(4-bromo-2-fluorophenyl)benzenethiol has a molecular weight of 283.17 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)benzenethiol is sourced from PubChem (CID 175601829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).