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

C30H39BrS — CID 140508854

IUPACbromo-tris(4-tert-butylphenyl)-λ4-sulfane
SMILESCC(C)(C)c1ccc(S(Br)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39BrS/c1-28(2,3)22-10-16-25(17-11-22)32(31,26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3
InChIKeyCQVAOWIUJIKPJS-UHFFFAOYSA-N
MW511.61 g/mol
LogP10.17
Rot. Bonds3

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

bromo-tris(4-tert-butylphenyl)-λ4-sulfane (PubChem CID 140508854) has the molecular formula C30H39BrS and a molecular weight of 511.61 g/mol. Its IUPAC name is bromo-tris(4-tert-butylphenyl)-λ4-sulfane.

Molecular Properties

Compound Namebromo-tris(4-tert-butylphenyl)-λ4-sulfane
PubChem CID140508854
Molecular FormulaC30H39BrS
Molecular Weight511.61 g/mol
Exact Mass510.20
IUPAC Namebromo-tris(4-tert-butylphenyl)-λ4-sulfane
SMILESCC(C)(C)c1ccc(S(Br)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39BrS/c1-28(2,3)22-10-16-25(17-11-22)32(31,26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3
InChIKeyCQVAOWIUJIKPJS-UHFFFAOYSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 141160648
(4-tert-butylphenyl)sulfonylformonitrile
CID 117036997
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 130316907
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
(4-tert-butylphenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 3494160
p-t-Butylbenzenesulfonamide potassium
CID 66748434
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437
bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane
CID 140512605
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568

Frequently Asked Questions

What is the IUPAC name of bromo-tris(4-tert-butylphenyl)-λ4-sulfane?
The IUPAC name of bromo-tris(4-tert-butylphenyl)-λ4-sulfane (CID 140508854) is bromo-tris(4-tert-butylphenyl)-λ4-sulfane.
What is the SMILES notation for bromo-tris(4-tert-butylphenyl)-λ4-sulfane?
The canonical SMILES for bromo-tris(4-tert-butylphenyl)-λ4-sulfane is CC(C)(C)c1ccc(S(Br)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bromo-tris(4-tert-butylphenyl)-λ4-sulfane?
The InChIKey is CQVAOWIUJIKPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrS/c1-28(2,3)22-10-16-25(17-11-22)32(31,26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3.
What are the key properties of bromo-tris(4-tert-butylphenyl)-λ4-sulfane?
bromo-tris(4-tert-butylphenyl)-λ4-sulfane has a molecular weight of 511.61 g/mol, XLogP of 10.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-tris(4-tert-butylphenyl)-λ4-sulfane is sourced from PubChem (CID 140508854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).