2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene

C12H6Br2Cl2S2 — CID 87179313

IUPAC2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene
SMILESClc1cccc(SSc2cccc(Cl)c2Br)c1Br
InChIInChI=1S/C12H6Br2Cl2S2/c13-11-7(15)3-1-5-9(11)17-18-10-6-2-4-8(16)12(10)14/h1-6H
InChIKeyQGTMNGBRIOKCRR-UHFFFAOYSA-N
MW445.03 g/mol
LogP7.32
Rot. Bonds3

About 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene

2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene (PubChem CID 87179313) has the molecular formula C12H6Br2Cl2S2 and a molecular weight of 445.03 g/mol. Its IUPAC name is 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene.

Molecular Properties

Compound Name2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene
PubChem CID87179313
Molecular FormulaC12H6Br2Cl2S2
Molecular Weight445.03 g/mol
Exact Mass441.77
IUPAC Name2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene
SMILESClc1cccc(SSc2cccc(Cl)c2Br)c1Br
InChIInChI=1S/C12H6Br2Cl2S2/c13-11-7(15)3-1-5-9(11)17-18-10-6-2-4-8(16)12(10)14/h1-6H
InChIKeyQGTMNGBRIOKCRR-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.03
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene?
The IUPAC name of 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene (CID 87179313) is 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene.
What is the SMILES notation for 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene?
The canonical SMILES for 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene is Clc1cccc(SSc2cccc(Cl)c2Br)c1Br.
What is the InChIKey of 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene?
The InChIKey is QGTMNGBRIOKCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2Cl2S2/c13-11-7(15)3-1-5-9(11)17-18-10-6-2-4-8(16)12(10)14/h1-6H.
What are the key properties of 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene?
2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene has a molecular weight of 445.03 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2-bromo-3-chlorophenyl)disulfanyl]-3-chlorobenzene is sourced from PubChem (CID 87179313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).