2,5-bis(4-bromophenyl)-1,4-dithiine

C16H10Br2S2 — CID 622597

IUPAC2,5-bis(4-bromophenyl)-1,4-dithiine
SMILESBrc1ccc(C2=CSC(c3ccc(Br)cc3)=CS2)cc1
InChIInChI=1S/C16H10Br2S2/c17-13-5-1-11(2-6-13)15-9-20-16(10-19-15)12-3-7-14(18)8-4-12/h1-10H
InChIKeyDQZPVMUGBCYFCA-UHFFFAOYSA-N
MW426.20 g/mol
LogP6.99
Rot. Bonds2

About 2,5-bis(4-bromophenyl)-1,4-dithiine

2,5-bis(4-bromophenyl)-1,4-dithiine (PubChem CID 622597) has the molecular formula C16H10Br2S2 and a molecular weight of 426.20 g/mol. Its IUPAC name is 2,5-bis(4-bromophenyl)-1,4-dithiine.

Molecular Properties

Compound Name2,5-bis(4-bromophenyl)-1,4-dithiine
PubChem CID622597
Molecular FormulaC16H10Br2S2
Molecular Weight426.20 g/mol
Exact Mass423.86
IUPAC Name2,5-bis(4-bromophenyl)-1,4-dithiine
SMILESBrc1ccc(C2=CSC(c3ccc(Br)cc3)=CS2)cc1
InChIInChI=1S/C16H10Br2S2/c17-13-5-1-11(2-6-13)15-9-20-16(10-19-15)12-3-7-14(18)8-4-12/h1-10H
InChIKeyDQZPVMUGBCYFCA-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.20
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,5-bis(4-bromophenyl)-1,4-dithiine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-bromophenyl)-1,4-dithiine?
The IUPAC name of 2,5-bis(4-bromophenyl)-1,4-dithiine (CID 622597) is 2,5-bis(4-bromophenyl)-1,4-dithiine.
What is the SMILES notation for 2,5-bis(4-bromophenyl)-1,4-dithiine?
The canonical SMILES for 2,5-bis(4-bromophenyl)-1,4-dithiine is Brc1ccc(C2=CSC(c3ccc(Br)cc3)=CS2)cc1.
What is the InChIKey of 2,5-bis(4-bromophenyl)-1,4-dithiine?
The InChIKey is DQZPVMUGBCYFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2S2/c17-13-5-1-11(2-6-13)15-9-20-16(10-19-15)12-3-7-14(18)8-4-12/h1-10H.
What are the key properties of 2,5-bis(4-bromophenyl)-1,4-dithiine?
2,5-bis(4-bromophenyl)-1,4-dithiine has a molecular weight of 426.20 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-bromophenyl)-1,4-dithiine is sourced from PubChem (CID 622597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).