(4-bromo-2-fluorophenyl)methanethiol

C7H6BrFS — CID 2761447

IUPAC(4-bromo-2-fluorophenyl)methanethiol
SMILESFc1cc(Br)ccc1CS
InChIInChI=1S/C7H6BrFS/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKeyVOFLFVJFHVJJIU-UHFFFAOYSA-N
MW221.09 g/mol
LogP3.02
Rot. Bonds1

About (4-bromo-2-fluorophenyl)methanethiol

(4-bromo-2-fluorophenyl)methanethiol (PubChem CID 2761447) has the molecular formula C7H6BrFS and a molecular weight of 221.09 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methanethiol.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methanethiol
PubChem CID2761447
Molecular FormulaC7H6BrFS
Molecular Weight221.09 g/mol
Exact Mass219.94
IUPAC Name(4-bromo-2-fluorophenyl)methanethiol
SMILESFc1cc(Br)ccc1CS
InChIInChI=1S/C7H6BrFS/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKeyVOFLFVJFHVJJIU-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 53.02
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-fluorophenyl)methanethiol?
The IUPAC name of (4-bromo-2-fluorophenyl)methanethiol (CID 2761447) is (4-bromo-2-fluorophenyl)methanethiol.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methanethiol?
The canonical SMILES for (4-bromo-2-fluorophenyl)methanethiol is Fc1cc(Br)ccc1CS.
What is the InChIKey of (4-bromo-2-fluorophenyl)methanethiol?
The InChIKey is VOFLFVJFHVJJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFS/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2.
What are the key properties of (4-bromo-2-fluorophenyl)methanethiol?
(4-bromo-2-fluorophenyl)methanethiol has a molecular weight of 221.09 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methanethiol is sourced from PubChem (CID 2761447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).