7-bromo-4-fluoro-1-benzothiophene-6-thiol

C8H4BrFS2 — CID 131001207

IUPAC7-bromo-4-fluoro-1-benzothiophene-6-thiol
SMILESFc1cc(S)c(Br)c2sccc12
InChIInChI=1S/C8H4BrFS2/c9-7-6(11)3-5(10)4-1-2-12-8(4)7/h1-3,11H
InChIKeyLPWHEBQUTFIRTQ-UHFFFAOYSA-N
MW263.16 g/mol
LogP4.09
Rot. Bonds

About 7-bromo-4-fluoro-1-benzothiophene-6-thiol

7-bromo-4-fluoro-1-benzothiophene-6-thiol (PubChem CID 131001207) has the molecular formula C8H4BrFS2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 7-bromo-4-fluoro-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name7-bromo-4-fluoro-1-benzothiophene-6-thiol
PubChem CID131001207
Molecular FormulaC8H4BrFS2
Molecular Weight263.16 g/mol
Exact Mass261.89
IUPAC Name7-bromo-4-fluoro-1-benzothiophene-6-thiol
SMILESFc1cc(S)c(Br)c2sccc12
InChIInChI=1S/C8H4BrFS2/c9-7-6(11)3-5(10)4-1-2-12-8(4)7/h1-3,11H
InChIKeyLPWHEBQUTFIRTQ-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

6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
CID 130805879
4,7-dibromo-1-benzothiophene-5-thiol
CID 130926470
5-bromo-4-fluoro-1-benzothiophene-7-thiol
CID 131031238
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
CID 131033759
4-bromo-7-fluoro-1-benzothiophene
CID 22474138
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287
4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130855113
(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130884273
5-fluoro-4,7-diiodo-1-benzothiophene
CID 130788097
6-methyl-7-methylsulfanyl-1-benzothiophene-4-thiol
CID 130913391
6-chloro-4-fluoro-7-methoxy-1-benzothiophene
CID 130866206
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-fluoro-1-benzothiophene-6-thiol?
The IUPAC name of 7-bromo-4-fluoro-1-benzothiophene-6-thiol (CID 131001207) is 7-bromo-4-fluoro-1-benzothiophene-6-thiol.
What is the SMILES notation for 7-bromo-4-fluoro-1-benzothiophene-6-thiol?
The canonical SMILES for 7-bromo-4-fluoro-1-benzothiophene-6-thiol is Fc1cc(S)c(Br)c2sccc12.
What is the InChIKey of 7-bromo-4-fluoro-1-benzothiophene-6-thiol?
The InChIKey is LPWHEBQUTFIRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFS2/c9-7-6(11)3-5(10)4-1-2-12-8(4)7/h1-3,11H.
What are the key properties of 7-bromo-4-fluoro-1-benzothiophene-6-thiol?
7-bromo-4-fluoro-1-benzothiophene-6-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 7-bromo-4-fluoro-1-benzothiophene-6-thiol is sourced from PubChem (CID 131001207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).