5-(4-bromophenyl)dithiole-3-thione

C9H5BrS3 — CID 820472

IUPAC5-(4-bromophenyl)dithiole-3-thione
SMILESS=c1cc(-c2ccc(Br)cc2)ss1
InChIInChI=1S/C9H5BrS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H
InChIKeyMHNGECZIVWUASC-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.97
Rot. Bonds1

About 5-(4-bromophenyl)dithiole-3-thione

5-(4-bromophenyl)dithiole-3-thione (PubChem CID 820472) has the molecular formula C9H5BrS3 and a molecular weight of 289.24 g/mol. Its IUPAC name is 5-(4-bromophenyl)dithiole-3-thione.

Molecular Properties

Compound Name5-(4-bromophenyl)dithiole-3-thione
PubChem CID820472
Molecular FormulaC9H5BrS3
Molecular Weight289.24 g/mol
Exact Mass287.87
IUPAC Name5-(4-bromophenyl)dithiole-3-thione
SMILESS=c1cc(-c2ccc(Br)cc2)ss1
InChIInChI=1S/C9H5BrS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H
InChIKeyMHNGECZIVWUASC-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)dithiole-3-thione?
The IUPAC name of 5-(4-bromophenyl)dithiole-3-thione (CID 820472) is 5-(4-bromophenyl)dithiole-3-thione.
What is the SMILES notation for 5-(4-bromophenyl)dithiole-3-thione?
The canonical SMILES for 5-(4-bromophenyl)dithiole-3-thione is S=c1cc(-c2ccc(Br)cc2)ss1.
What is the InChIKey of 5-(4-bromophenyl)dithiole-3-thione?
The InChIKey is MHNGECZIVWUASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H.
What are the key properties of 5-(4-bromophenyl)dithiole-3-thione?
5-(4-bromophenyl)dithiole-3-thione has a molecular weight of 289.24 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)dithiole-3-thione is sourced from PubChem (CID 820472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).