1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene

C13H10Br2S2 — CID 579066

IUPAC1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene
SMILESBrc1ccc(SCSc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H10Br2S2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8H,9H2
InChIKeyHUJOYDYIHXFLAW-UHFFFAOYSA-N
MW390.17 g/mol
LogP6.05
Rot. Bonds4

About 1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene

1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene (PubChem CID 579066) has the molecular formula C13H10Br2S2 and a molecular weight of 390.17 g/mol. Its IUPAC name is 1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene
PubChem CID579066
Molecular FormulaC13H10Br2S2
Molecular Weight390.17 g/mol
Exact Mass387.86
IUPAC Name1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene
SMILESBrc1ccc(SCSc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H10Br2S2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8H,9H2
InChIKeyHUJOYDYIHXFLAW-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.17
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene?
The IUPAC name of 1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene (CID 579066) is 1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene.
What is the SMILES notation for 1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene?
The canonical SMILES for 1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene is Brc1ccc(SCSc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene?
The InChIKey is HUJOYDYIHXFLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2S2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8H,9H2.
What are the key properties of 1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene?
1-bromo-4-[(4-bromophenyl)sulfanylmethylsulfanyl]benzene has a molecular weight of 390.17 g/mol, XLogP of 6.05, 4 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)sulfanylmethylsulfanyl]benzene is sourced from PubChem (CID 579066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).