2,7-ditert-butyl-5,5-dimethyldibenzothiophene

C22H30S — CID 170136237

IUPAC2,7-ditert-butyl-5,5-dimethyldibenzothiophene
SMILESCC(C)(C)c1ccc2c(c1)-c1ccc(C(C)(C)C)cc1S2(C)C
InChIInChI=1S/C22H30S/c1-21(2,3)15-10-12-19-18(13-15)17-11-9-16(22(4,5)6)14-20(17)23(19,7)8/h9-14H,1-8H3
InChIKeyHMPZJEQWSWJPHV-UHFFFAOYSA-N
MW326.55 g/mol
LogP6.74
Rot. Bonds

About 2,7-ditert-butyl-5,5-dimethyldibenzothiophene

2,7-ditert-butyl-5,5-dimethyldibenzothiophene (PubChem CID 170136237) has the molecular formula C22H30S and a molecular weight of 326.55 g/mol. Its IUPAC name is 2,7-ditert-butyl-5,5-dimethyldibenzothiophene.

Molecular Properties

Compound Name2,7-ditert-butyl-5,5-dimethyldibenzothiophene
PubChem CID170136237
Molecular FormulaC22H30S
Molecular Weight326.55 g/mol
Exact Mass326.21
IUPAC Name2,7-ditert-butyl-5,5-dimethyldibenzothiophene
SMILESCC(C)(C)c1ccc2c(c1)-c1ccc(C(C)(C)C)cc1S2(C)C
InChIInChI=1S/C22H30S/c1-21(2,3)15-10-12-19-18(13-15)17-11-9-16(22(4,5)6)14-20(17)23(19,7)8/h9-14H,1-8H3
InChIKeyHMPZJEQWSWJPHV-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide
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3,7-ditert-butyl-5H-benzo[b][1]benzosilole
CID 101350159
2-[5-tert-butyl-2-(4-tert-butyl-2-pyridin-2-ylphenyl)phenyl]pyridine
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2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
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1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-5,5-dimethyldibenzothiophene?
The IUPAC name of 2,7-ditert-butyl-5,5-dimethyldibenzothiophene (CID 170136237) is 2,7-ditert-butyl-5,5-dimethyldibenzothiophene.
What is the SMILES notation for 2,7-ditert-butyl-5,5-dimethyldibenzothiophene?
The canonical SMILES for 2,7-ditert-butyl-5,5-dimethyldibenzothiophene is CC(C)(C)c1ccc2c(c1)-c1ccc(C(C)(C)C)cc1S2(C)C.
What is the InChIKey of 2,7-ditert-butyl-5,5-dimethyldibenzothiophene?
The InChIKey is HMPZJEQWSWJPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S/c1-21(2,3)15-10-12-19-18(13-15)17-11-9-16(22(4,5)6)14-20(17)23(19,7)8/h9-14H,1-8H3.
What are the key properties of 2,7-ditert-butyl-5,5-dimethyldibenzothiophene?
2,7-ditert-butyl-5,5-dimethyldibenzothiophene has a molecular weight of 326.55 g/mol, XLogP of 6.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-5,5-dimethyldibenzothiophene is sourced from PubChem (CID 170136237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).