2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene

C16H14Br4S2 — CID 87271431

IUPAC2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene
SMILESBrc1ccc(CCSSCCc2ccc(Br)cc2Br)c(Br)c1
InChIInChI=1S/C16H14Br4S2/c17-13-3-1-11(15(19)9-13)5-7-21-22-8-6-12-2-4-14(18)10-16(12)20/h1-4,9-10H,5-8H2
InChIKeyPOBBYNOJCPJYQY-UHFFFAOYSA-N
MW590.04 g/mol
LogP7.90
Rot. Bonds7

About 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene

2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene (PubChem CID 87271431) has the molecular formula C16H14Br4S2 and a molecular weight of 590.04 g/mol. Its IUPAC name is 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene.

Molecular Properties

Compound Name2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene
PubChem CID87271431
Molecular FormulaC16H14Br4S2
Molecular Weight590.04 g/mol
Exact Mass585.73
IUPAC Name2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene
SMILESBrc1ccc(CCSSCCc2ccc(Br)cc2Br)c(Br)c1
InChIInChI=1S/C16H14Br4S2/c17-13-3-1-11(15(19)9-13)5-7-21-22-8-6-12-2-4-14(18)10-16(12)20/h1-4,9-10H,5-8H2
InChIKeyPOBBYNOJCPJYQY-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.04
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dibromophenyl)ethanamine
CID 73012416
3-(2,4-dibromophenyl)propanenitrile
CID 130849620
2,4-dibromo-1-[(2,4-dibromophenyl)methylperoxymethyl]benzene
CID 151763622
(2,4-dibromophenyl)methanesulfonamide
CID 107944156
bis[(2,4-dibromophenyl)methyl] carbonate
CID 164884274
1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide
CID 13381020
1,4-dibromo-2-[8-[8-(2,5-dibromophenyl)octylsulfanyl]octyl]benzene
CID 141099500
N-[(2,4-dibromophenyl)methyl]cyclopentanamine
CID 107938680
O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate
CID 139715939
2-[(2,4-dibromophenyl)methylamino]propan-1-ol
CID 107938737
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
2,4-dibromo-1-(fluoromethyl)benzene;1,3,4-tribromo-2-fluoro-5-methylbenzene
CID 91311747

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene?
The IUPAC name of 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene (CID 87271431) is 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene.
What is the SMILES notation for 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene?
The canonical SMILES for 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene is Brc1ccc(CCSSCCc2ccc(Br)cc2Br)c(Br)c1.
What is the InChIKey of 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene?
The InChIKey is POBBYNOJCPJYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br4S2/c17-13-3-1-11(15(19)9-13)5-7-21-22-8-6-12-2-4-14(18)10-16(12)20/h1-4,9-10H,5-8H2.
What are the key properties of 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene?
2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene has a molecular weight of 590.04 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene is sourced from PubChem (CID 87271431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).