4-bromo-2,5-dichlorobenzenethiol

C6H3BrCl2S — CID 171004418

IUPAC4-bromo-2,5-dichlorobenzenethiol
SMILESSc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C6H3BrCl2S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
InChIKeyCVAXWXACTKPBCL-UHFFFAOYSA-N
MW257.97 g/mol
LogP4.04
Rot. Bonds

About 4-bromo-2,5-dichlorobenzenethiol

4-bromo-2,5-dichlorobenzenethiol (PubChem CID 171004418) has the molecular formula C6H3BrCl2S and a molecular weight of 257.97 g/mol. Its IUPAC name is 4-bromo-2,5-dichlorobenzenethiol.

Molecular Properties

Compound Name4-bromo-2,5-dichlorobenzenethiol
PubChem CID171004418
Molecular FormulaC6H3BrCl2S
Molecular Weight257.97 g/mol
Exact Mass255.85
IUPAC Name4-bromo-2,5-dichlorobenzenethiol
SMILESSc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C6H3BrCl2S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
InChIKeyCVAXWXACTKPBCL-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.97
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2,4-dichlorobenzenethiol
CID 171004591
1,2-dibromo-4,5-dichlorobenzene
CID 4137564
4-Bromo-2,5-dichlorophenol sodium salt
CID 6335915
4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride
CID 159562776
2-chlorobenzene-1,3,5-trithiol
CID 131858025
2,7-dibromo-3,8-dichlorothianthrene
CID 19906812
1-bromo-2-chloro-4,5-difluorobenzene
CID 2773255
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
(4-bromo-2,5-dichlorophenyl)hydrazine
CID 3474185
2,5-dibromo-4-chlorobenzonitrile
CID 169336345
2,5-dibromobenzene-1,4-dithiol
CID 68995334
1,5-dibromo-2-chloro-4-methylbenzene
CID 18927059

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dichlorobenzenethiol?
The IUPAC name of 4-bromo-2,5-dichlorobenzenethiol (CID 171004418) is 4-bromo-2,5-dichlorobenzenethiol.
What is the SMILES notation for 4-bromo-2,5-dichlorobenzenethiol?
The canonical SMILES for 4-bromo-2,5-dichlorobenzenethiol is Sc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,5-dichlorobenzenethiol?
The InChIKey is CVAXWXACTKPBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrCl2S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H.
What are the key properties of 4-bromo-2,5-dichlorobenzenethiol?
4-bromo-2,5-dichlorobenzenethiol has a molecular weight of 257.97 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dichlorobenzenethiol is sourced from PubChem (CID 171004418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).