4-bromo-5-fluoro-1-benzothiophene-3-thiol

C8H4BrFS2 — CID 130914607

IUPAC4-bromo-5-fluoro-1-benzothiophene-3-thiol
SMILESFc1ccc2scc(S)c2c1Br
InChIInChI=1S/C8H4BrFS2/c9-8-4(10)1-2-6-7(8)5(11)3-12-6/h1-3,11H
InChIKeyWWZKJUOJXJJDGX-UHFFFAOYSA-N
MW263.16 g/mol
LogP4.09
Rot. Bonds

About 4-bromo-5-fluoro-1-benzothiophene-3-thiol

4-bromo-5-fluoro-1-benzothiophene-3-thiol (PubChem CID 130914607) has the molecular formula C8H4BrFS2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-benzothiophene-3-thiol
PubChem CID130914607
Molecular FormulaC8H4BrFS2
Molecular Weight263.16 g/mol
Exact Mass261.89
IUPAC Name4-bromo-5-fluoro-1-benzothiophene-3-thiol
SMILESFc1ccc2scc(S)c2c1Br
InChIInChI=1S/C8H4BrFS2/c9-8-4(10)1-2-6-7(8)5(11)3-12-6/h1-3,11H
InChIKeyWWZKJUOJXJJDGX-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,7-difluoro-1-benzothiophene-3-thiol
CID 130865976
5-amino-4-iodo-1-benzothiophene-3-thiol
CID 130821177
4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol
CID 130827061
4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol
CID 130839251
3-amino-6-fluoro-1-benzothiophene-4-thiol
CID 130816478
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995
7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130827131
5-fluoro-4-iodo-1-benzothiophen-3-ol
CID 131057300
4-(difluoromethyl)-5-fluoro-3-methyl-1-benzothiophene
CID 130870686
5-ethoxy-3-fluoro-1-benzothiophene-4-thiol
CID 130792743
4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol
CID 130788876
4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
CID 130941932

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-benzothiophene-3-thiol?
The IUPAC name of 4-bromo-5-fluoro-1-benzothiophene-3-thiol (CID 130914607) is 4-bromo-5-fluoro-1-benzothiophene-3-thiol.
What is the SMILES notation for 4-bromo-5-fluoro-1-benzothiophene-3-thiol?
The canonical SMILES for 4-bromo-5-fluoro-1-benzothiophene-3-thiol is Fc1ccc2scc(S)c2c1Br.
What is the InChIKey of 4-bromo-5-fluoro-1-benzothiophene-3-thiol?
The InChIKey is WWZKJUOJXJJDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFS2/c9-8-4(10)1-2-6-7(8)5(11)3-12-6/h1-3,11H.
What are the key properties of 4-bromo-5-fluoro-1-benzothiophene-3-thiol?
4-bromo-5-fluoro-1-benzothiophene-3-thiol has a molecular weight of 263.16 g/mol, XLogP of 4.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-benzothiophene-3-thiol is sourced from PubChem (CID 130914607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).