bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane

C44H46Br2S2 — CID 141160648

IUPACbromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
SMILESCC(C)(C)c1ccc(S(Br)(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(S(Br)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23BrS/c2*1-22(2,3)18-14-16-21(17-15-18)24(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h2*4-17H,1-3H3
InChIKeyLRHLDIJXBIWEPI-UHFFFAOYSA-N
MW798.79 g/mol
LogP15.15
Rot. Bonds6

About bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane

bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane (PubChem CID 141160648) has the molecular formula C44H46Br2S2 and a molecular weight of 798.79 g/mol. Its IUPAC name is bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namebromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
PubChem CID141160648
Molecular FormulaC44H46Br2S2
Molecular Weight798.79 g/mol
Exact Mass796.14
IUPAC Namebromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
SMILESCC(C)(C)c1ccc(S(Br)(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(S(Br)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23BrS/c2*1-22(2,3)18-14-16-21(17-15-18)24(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h2*4-17H,1-3H3
InChIKeyLRHLDIJXBIWEPI-UHFFFAOYSA-N
XLogP15.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.79
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane?
The IUPAC name of bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane (CID 141160648) is bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane.
What is the SMILES notation for bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane?
The canonical SMILES for bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane is CC(C)(C)c1ccc(S(Br)(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(S(Br)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane?
The InChIKey is LRHLDIJXBIWEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23BrS/c2*1-22(2,3)18-14-16-21(17-15-18)24(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h2*4-17H,1-3H3.
What are the key properties of bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane?
bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane has a molecular weight of 798.79 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane is sourced from PubChem (CID 141160648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).