2-bromo-4,6-difluorobenzenethiol

C6H3BrF2S — CID 50998009

IUPAC2-bromo-4,6-difluorobenzenethiol
SMILESFc1cc(F)c(S)c(Br)c1
InChIInChI=1S/C6H3BrF2S/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H
InChIKeyKDIDVHAHPPNRGO-UHFFFAOYSA-N
MW225.06 g/mol
LogP3.02
Rot. Bonds

About 2-bromo-4,6-difluorobenzenethiol

2-bromo-4,6-difluorobenzenethiol (PubChem CID 50998009) has the molecular formula C6H3BrF2S and a molecular weight of 225.06 g/mol. Its IUPAC name is 2-bromo-4,6-difluorobenzenethiol.

Molecular Properties

Compound Name2-bromo-4,6-difluorobenzenethiol
PubChem CID50998009
Molecular FormulaC6H3BrF2S
Molecular Weight225.06 g/mol
Exact Mass223.91
IUPAC Name2-bromo-4,6-difluorobenzenethiol
SMILESFc1cc(F)c(S)c(Br)c1
InChIInChI=1S/C6H3BrF2S/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H
InChIKeyKDIDVHAHPPNRGO-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.06
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 2-bromo-4,6-difluorobenzenethiol?
The IUPAC name of 2-bromo-4,6-difluorobenzenethiol (CID 50998009) is 2-bromo-4,6-difluorobenzenethiol.
What is the SMILES notation for 2-bromo-4,6-difluorobenzenethiol?
The canonical SMILES for 2-bromo-4,6-difluorobenzenethiol is Fc1cc(F)c(S)c(Br)c1.
What is the InChIKey of 2-bromo-4,6-difluorobenzenethiol?
The InChIKey is KDIDVHAHPPNRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF2S/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H.
What are the key properties of 2-bromo-4,6-difluorobenzenethiol?
2-bromo-4,6-difluorobenzenethiol has a molecular weight of 225.06 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluorobenzenethiol is sourced from PubChem (CID 50998009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).