1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene

C14H12Br2S2 — CID 11079957

IUPAC1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene
SMILESBrc1ccc(CSSCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12Br2S2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2
InChIKeyYEONSUXLSIRDRE-UHFFFAOYSA-N
MW404.19 g/mol
LogP6.29
Rot. Bonds5

About 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene

1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene (PubChem CID 11079957) has the molecular formula C14H12Br2S2 and a molecular weight of 404.19 g/mol. Its IUPAC name is 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene
PubChem CID11079957
Molecular FormulaC14H12Br2S2
Molecular Weight404.19 g/mol
Exact Mass401.87
IUPAC Name1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene
SMILESBrc1ccc(CSSCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12Br2S2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2
InChIKeyYEONSUXLSIRDRE-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.19
LogP ≤ 56.29
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene?
The IUPAC name of 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene (CID 11079957) is 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene.
What is the SMILES notation for 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene?
The canonical SMILES for 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene is Brc1ccc(CSSCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene?
The InChIKey is YEONSUXLSIRDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2S2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2.
What are the key properties of 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene?
1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene has a molecular weight of 404.19 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[[(4-bromophenyl)methyldisulfanyl]methyl]benzene is sourced from PubChem (CID 11079957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).