4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol

C9H5BrF2S2 — CID 130855113

IUPAC4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol
SMILESFC(F)c1cc(Br)c2ccsc2c1S
InChIInChI=1S/C9H5BrF2S2/c10-6-3-5(9(11)12)7(13)8-4(6)1-2-14-8/h1-3,9,13H
InChIKeyRQAKVBMIDMSZIV-UHFFFAOYSA-N
MW295.17 g/mol
LogP4.89
Rot. Bonds1

About 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol

4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol (PubChem CID 130855113) has the molecular formula C9H5BrF2S2 and a molecular weight of 295.17 g/mol. Its IUPAC name is 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol
PubChem CID130855113
Molecular FormulaC9H5BrF2S2
Molecular Weight295.17 g/mol
Exact Mass293.90
IUPAC Name4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol
SMILESFC(F)c1cc(Br)c2ccsc2c1S
InChIInChI=1S/C9H5BrF2S2/c10-6-3-5(9(11)12)7(13)8-4(6)1-2-14-8/h1-3,9,13H
InChIKeyRQAKVBMIDMSZIV-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-6-(difluoromethyl)-1-benzothiophen-7-ol
CID 130839261
4,7-dibromo-1-benzothiophene-5-thiol
CID 130926470
6-bromo-5-(difluoromethyl)-7-fluoro-1-benzothiophene
CID 130987925
7-(difluoromethyl)-4-iodo-5-methyl-1-benzothiophene
CID 131215693
7-bromo-4-fluoro-1-benzothiophene-6-thiol
CID 131001207
5-bromo-4-fluoro-1-benzothiophene-7-thiol
CID 131031238
4-(difluoromethyl)-1-benzothiophene-6,7-diamine
CID 130884046
4,7-dichloro-6-(difluoromethyl)-1-benzothiophene
CID 130785826
4-bromo-7-fluoro-6-nitro-1-benzothiophene
CID 131215392
5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130956720
4-bromo-7-fluoro-1-benzothiophene
CID 22474138
6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
CID 130805879

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol?
The IUPAC name of 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol (CID 130855113) is 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol.
What is the SMILES notation for 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol?
The canonical SMILES for 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol is FC(F)c1cc(Br)c2ccsc2c1S.
What is the InChIKey of 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol?
The InChIKey is RQAKVBMIDMSZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2S2/c10-6-3-5(9(11)12)7(13)8-4(6)1-2-14-8/h1-3,9,13H.
What are the key properties of 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol?
4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol has a molecular weight of 295.17 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol is sourced from PubChem (CID 130855113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).