1-bromo-2-[(4-methylphenyl)disulfanyl]benzene

C13H11BrS2 — CID 10267443

IUPAC1-bromo-2-[(4-methylphenyl)disulfanyl]benzene
SMILESCc1ccc(SSc2ccccc2Br)cc1
InChIInChI=1S/C13H11BrS2/c1-10-6-8-11(9-7-10)15-16-13-5-3-2-4-12(13)14/h2-9H,1H3
InChIKeyUCUAAAAOKDMAMN-UHFFFAOYSA-N
MW311.27 g/mol
LogP5.56
Rot. Bonds3

About 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene

1-bromo-2-[(4-methylphenyl)disulfanyl]benzene (PubChem CID 10267443) has the molecular formula C13H11BrS2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(4-methylphenyl)disulfanyl]benzene
PubChem CID10267443
Molecular FormulaC13H11BrS2
Molecular Weight311.27 g/mol
Exact Mass309.95
IUPAC Name1-bromo-2-[(4-methylphenyl)disulfanyl]benzene
SMILESCc1ccc(SSc2ccccc2Br)cc1
InChIInChI=1S/C13H11BrS2/c1-10-6-8-11(9-7-10)15-16-13-5-3-2-4-12(13)14/h2-9H,1H3
InChIKeyUCUAAAAOKDMAMN-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.27
LogP ≤ 55.56
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 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene?
The IUPAC name of 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene (CID 10267443) is 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene.
What is the SMILES notation for 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene?
The canonical SMILES for 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene is Cc1ccc(SSc2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene?
The InChIKey is UCUAAAAOKDMAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrS2/c1-10-6-8-11(9-7-10)15-16-13-5-3-2-4-12(13)14/h2-9H,1H3.
What are the key properties of 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene?
1-bromo-2-[(4-methylphenyl)disulfanyl]benzene has a molecular weight of 311.27 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(4-methylphenyl)disulfanyl]benzene is sourced from PubChem (CID 10267443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).