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

C20H26S — CID 13345178

IUPAC1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene
SMILESCC(C)(C)c1ccc(Sc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H26S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3
InChIKeyVTRSGJLHDKNOOM-UHFFFAOYSA-N
MW298.50 g/mol
LogP6.43
Rot. Bonds2

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

1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene (PubChem CID 13345178) has the molecular formula C20H26S and a molecular weight of 298.50 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene
PubChem CID13345178
Molecular FormulaC20H26S
Molecular Weight298.50 g/mol
Exact Mass298.18
IUPAC Name1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene
SMILESCC(C)(C)c1ccc(Sc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H26S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3
InChIKeyVTRSGJLHDKNOOM-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

p-Tolyl sulfoxide
CID 15680
4-Tert-Butylbenzenethiol
CID 75454
4,4'-Bis-methylsulfanyl-biphenyl
CID 618859
Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
4-Tert-butylphenyl methyl sulfide
CID 138968
Benzene, 1-methyl-2-(phenylthio)-
CID 139652
p,p'-Dicumylsulfone
CID 93843
4-Phenylbenzene-1-thiol
CID 2760414
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
4,4'-Bis(ethylthio)biphenyl
CID 4026825

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene (CID 13345178) is 1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene is CC(C)(C)c1ccc(Sc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene?
The InChIKey is VTRSGJLHDKNOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3.
What are the key properties of 1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene?
1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene has a molecular weight of 298.50 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-tert-butylphenyl)sulfanylbenzene is sourced from PubChem (CID 13345178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).