5-bromo-4-fluoro-1-benzothiophene-7-thiol

C8H4BrFS2 — CID 131031238

IUPAC5-bromo-4-fluoro-1-benzothiophene-7-thiol
SMILESFc1c(Br)cc(S)c2sccc12
InChIInChI=1S/C8H4BrFS2/c9-5-3-6(11)8-4(7(5)10)1-2-12-8/h1-3,11H
InChIKeyHRAZSZNOQCFBQY-UHFFFAOYSA-N
MW263.16 g/mol
LogP4.09
Rot. Bonds

About 5-bromo-4-fluoro-1-benzothiophene-7-thiol

5-bromo-4-fluoro-1-benzothiophene-7-thiol (PubChem CID 131031238) has the molecular formula C8H4BrFS2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 5-bromo-4-fluoro-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name5-bromo-4-fluoro-1-benzothiophene-7-thiol
PubChem CID131031238
Molecular FormulaC8H4BrFS2
Molecular Weight263.16 g/mol
Exact Mass261.89
IUPAC Name5-bromo-4-fluoro-1-benzothiophene-7-thiol
SMILESFc1c(Br)cc(S)c2sccc12
InChIInChI=1S/C8H4BrFS2/c9-5-3-6(11)8-4(7(5)10)1-2-12-8/h1-3,11H
InChIKeyHRAZSZNOQCFBQY-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

5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130839129
4,7-dibromo-1-benzothiophene-5-thiol
CID 130926470
7-bromo-4-fluoro-1-benzothiophene-6-thiol
CID 131001207
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
CID 131033759
4-bromo-7-fluoro-6-nitro-1-benzothiophene
CID 131215392
(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130884273
5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130956720
4-bromo-7-fluoro-1-benzothiophene
CID 22474138
4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130855113
6-amino-7-fluoro-1-benzothiophene-5-thiol
CID 130816569
4-chloro-5-nitro-1-benzothiophene-7-thiol
CID 130955754
4-fluoro-5-iodo-7-methylsulfanyl-1-benzothiophene
CID 131145532

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-1-benzothiophene-7-thiol?
The IUPAC name of 5-bromo-4-fluoro-1-benzothiophene-7-thiol (CID 131031238) is 5-bromo-4-fluoro-1-benzothiophene-7-thiol.
What is the SMILES notation for 5-bromo-4-fluoro-1-benzothiophene-7-thiol?
The canonical SMILES for 5-bromo-4-fluoro-1-benzothiophene-7-thiol is Fc1c(Br)cc(S)c2sccc12.
What is the InChIKey of 5-bromo-4-fluoro-1-benzothiophene-7-thiol?
The InChIKey is HRAZSZNOQCFBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFS2/c9-5-3-6(11)8-4(7(5)10)1-2-12-8/h1-3,11H.
What are the key properties of 5-bromo-4-fluoro-1-benzothiophene-7-thiol?
5-bromo-4-fluoro-1-benzothiophene-7-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 5-bromo-4-fluoro-1-benzothiophene-7-thiol is sourced from PubChem (CID 131031238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).