bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane

C26H22Br2S — CID 166786140

IUPACbis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane
SMILESCc1cc(Br)cc(S(c2ccccc2)(c2ccccc2)c2cc(C)cc(Br)c2)c1
InChIInChI=1S/C26H22Br2S/c1-19-13-21(27)17-25(15-19)29(23-9-5-3-6-10-23,24-11-7-4-8-12-24)26-16-20(2)14-22(28)18-26/h3-18H,1-2H3
InChIKeyHQVMBSNNIZGSSK-UHFFFAOYSA-N
MW526.34 g/mol
LogP9.17
Rot. Bonds4

About bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane

bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane (PubChem CID 166786140) has the molecular formula C26H22Br2S and a molecular weight of 526.34 g/mol. Its IUPAC name is bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namebis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane
PubChem CID166786140
Molecular FormulaC26H22Br2S
Molecular Weight526.34 g/mol
Exact Mass523.98
IUPAC Namebis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane
SMILESCc1cc(Br)cc(S(c2ccccc2)(c2ccccc2)c2cc(C)cc(Br)c2)c1
InChIInChI=1S/C26H22Br2S/c1-19-13-21(27)17-25(15-19)29(23-9-5-3-6-10-23,24-11-7-4-8-12-24)26-16-20(2)14-22(28)18-26/h3-18H,1-2H3
InChIKeyHQVMBSNNIZGSSK-UHFFFAOYSA-N
XLogP9.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.34
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane?
The IUPAC name of bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane (CID 166786140) is bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane.
What is the SMILES notation for bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane?
The canonical SMILES for bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane is Cc1cc(Br)cc(S(c2ccccc2)(c2ccccc2)c2cc(C)cc(Br)c2)c1.
What is the InChIKey of bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane?
The InChIKey is HQVMBSNNIZGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br2S/c1-19-13-21(27)17-25(15-19)29(23-9-5-3-6-10-23,24-11-7-4-8-12-24)26-16-20(2)14-22(28)18-26/h3-18H,1-2H3.
What are the key properties of bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane?
bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane has a molecular weight of 526.34 g/mol, XLogP of 9.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromo-5-methylphenyl)-diphenyl-λ4-sulfane is sourced from PubChem (CID 166786140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).