2,5-dibromobenzene-1,4-dithiol

C6H4Br2S2 — CID 68995334

IUPAC2,5-dibromobenzene-1,4-dithiol
SMILESSc1cc(Br)c(S)cc1Br
InChIInChI=1S/C6H4Br2S2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H
InChIKeyXYSWBCRMOWBCBS-UHFFFAOYSA-N
MW300.04 g/mol
LogP3.79
Rot. Bonds

About 2,5-dibromobenzene-1,4-dithiol

2,5-dibromobenzene-1,4-dithiol (PubChem CID 68995334) has the molecular formula C6H4Br2S2 and a molecular weight of 300.04 g/mol. Its IUPAC name is 2,5-dibromobenzene-1,4-dithiol.

Molecular Properties

Compound Name2,5-dibromobenzene-1,4-dithiol
PubChem CID68995334
Molecular FormulaC6H4Br2S2
Molecular Weight300.04 g/mol
Exact Mass297.81
IUPAC Name2,5-dibromobenzene-1,4-dithiol
SMILESSc1cc(Br)c(S)cc1Br
InChIInChI=1S/C6H4Br2S2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H
InChIKeyXYSWBCRMOWBCBS-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.04
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,5-dimethylbenzenethiol
CID 50999475
3,4,5-tribromobenzene-1,2-dithiol
CID 22238714
5-bromo-2,4-dichlorobenzenethiol
CID 171004591
2-bromo-4-methylbenzenethiol
CID 15077053
3,5-dibromo-2,4-difluorobenzenethiol
CID 121228022
2-bromo-4-fluoro-5-methoxybenzenethiol
CID 171006071
5-bromo-2,4-dimethoxybenzenethiol
CID 50989231
4-bromo-2,5-dichlorobenzenethiol
CID 171004418
4-bromo-2,5-dimethylbenzenethiol
CID 54039702
6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130854969
5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol
CID 130898445
6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol
CID 71309862

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromobenzene-1,4-dithiol?
The IUPAC name of 2,5-dibromobenzene-1,4-dithiol (CID 68995334) is 2,5-dibromobenzene-1,4-dithiol.
What is the SMILES notation for 2,5-dibromobenzene-1,4-dithiol?
The canonical SMILES for 2,5-dibromobenzene-1,4-dithiol is Sc1cc(Br)c(S)cc1Br.
What is the InChIKey of 2,5-dibromobenzene-1,4-dithiol?
The InChIKey is XYSWBCRMOWBCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2S2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H.
What are the key properties of 2,5-dibromobenzene-1,4-dithiol?
2,5-dibromobenzene-1,4-dithiol has a molecular weight of 300.04 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromobenzene-1,4-dithiol is sourced from PubChem (CID 68995334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).