5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol

C9H5BrF2S2 — CID 130898445

IUPAC5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol
SMILESFC(F)c1cc2cc(Br)c(S)cc2s1
InChIInChI=1S/C9H5BrF2S2/c10-5-1-4-2-8(9(11)12)14-7(4)3-6(5)13/h1-3,9,13H
InChIKeyKPUGCQOKOUCFHK-UHFFFAOYSA-N
MW295.17 g/mol
LogP4.89
Rot. Bonds1

About 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol

5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol (PubChem CID 130898445) has the molecular formula C9H5BrF2S2 and a molecular weight of 295.17 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol
PubChem CID130898445
Molecular FormulaC9H5BrF2S2
Molecular Weight295.17 g/mol
Exact Mass293.90
IUPAC Name5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol
SMILESFC(F)c1cc2cc(Br)c(S)cc2s1
InChIInChI=1S/C9H5BrF2S2/c10-5-1-4-2-8(9(11)12)14-7(4)3-6(5)13/h1-3,9,13H
InChIKeyKPUGCQOKOUCFHK-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'}

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Related Compounds

5-bromo-2-(difluoromethyl)-1-benzothiophene
CID 84710979
6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130854969
2-(difluoromethyl)-7-fluoro-1-benzothiophene-6-thiol
CID 130803203
4-bromo-2-(difluoromethyl)-6-methyl-1-benzothiophene
CID 131146346
[2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid
CID 167731429
1-benzothiophen-2-yl-(4,5-dibromothiophen-2-yl)methanamine
CID 80532944
2-[bromo-(2,5-dibromophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104395
5-bromo-2-fluoro-6-methyl-1-benzothiophene
CID 131075792
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105092
(4-bromo-5-chlorothiophen-2-yl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 102828053
(2,5-dibromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 81104668
2,5-diiodo-1-benzothiophene-6-thiol
CID 131029434

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol?
The IUPAC name of 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol (CID 130898445) is 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol.
What is the SMILES notation for 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol?
The canonical SMILES for 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol is FC(F)c1cc2cc(Br)c(S)cc2s1.
What is the InChIKey of 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol?
The InChIKey is KPUGCQOKOUCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2S2/c10-5-1-4-2-8(9(11)12)14-7(4)3-6(5)13/h1-3,9,13H.
What are the key properties of 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol?
5-bromo-2-(difluoromethyl)-1-benzothiophene-6-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 5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol is sourced from PubChem (CID 130898445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).