1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene

C16H17BrS — CID 19764811

IUPAC1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
SMILESCC(C)(C)c1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrS/c1-16(2,3)12-4-8-14(9-5-12)18-15-10-6-13(17)7-11-15/h4-11H,1-3H3
InChIKeyYKADSXBSLXCTDX-UHFFFAOYSA-N
MW321.28 g/mol
LogP5.90
Rot. Bonds2

About 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene

1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene (PubChem CID 19764811) has the molecular formula C16H17BrS and a molecular weight of 321.28 g/mol. Its IUPAC name is 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
PubChem CID19764811
Molecular FormulaC16H17BrS
Molecular Weight321.28 g/mol
Exact Mass320.02
IUPAC Name1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
SMILESCC(C)(C)c1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrS/c1-16(2,3)12-4-8-14(9-5-12)18-15-10-6-13(17)7-11-15/h4-11H,1-3H3
InChIKeyYKADSXBSLXCTDX-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.28
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene?
The IUPAC name of 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene (CID 19764811) is 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene?
The canonical SMILES for 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene is CC(C)(C)c1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene?
The InChIKey is YKADSXBSLXCTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrS/c1-16(2,3)12-4-8-14(9-5-12)18-15-10-6-13(17)7-11-15/h4-11H,1-3H3.
What are the key properties of 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene?
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene has a molecular weight of 321.28 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene is sourced from PubChem (CID 19764811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).