9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene

C22H22S — CID 168811507

IUPAC9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene
SMILESCC(C)(C)c1cccc2c1C1C(c3ccccc3)=CC=CC1S2
InChIInChI=1S/C22H22S/c1-22(2,3)17-12-8-14-19-21(17)20-16(11-7-13-18(20)23-19)15-9-5-4-6-10-15/h4-14,18,20H,1-3H3
InChIKeyYEOUEKOMGRPFMM-UHFFFAOYSA-N
MW318.49 g/mol
LogP6.20
Rot. Bonds1

About 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene

9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene (PubChem CID 168811507) has the molecular formula C22H22S and a molecular weight of 318.49 g/mol. Its IUPAC name is 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene.

Molecular Properties

Compound Name9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene
PubChem CID168811507
Molecular FormulaC22H22S
Molecular Weight318.49 g/mol
Exact Mass318.14
IUPAC Name9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene
SMILESCC(C)(C)c1cccc2c1C1C(c3ccccc3)=CC=CC1S2
InChIInChI=1S/C22H22S/c1-22(2,3)17-12-8-14-19-21(17)20-16(11-7-13-18(20)23-19)15-9-5-4-6-10-15/h4-14,18,20H,1-3H3
InChIKeyYEOUEKOMGRPFMM-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.49
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene?
The IUPAC name of 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene (CID 168811507) is 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene.
What is the SMILES notation for 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene?
The canonical SMILES for 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene is CC(C)(C)c1cccc2c1C1C(c3ccccc3)=CC=CC1S2.
What is the InChIKey of 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene?
The InChIKey is YEOUEKOMGRPFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22S/c1-22(2,3)17-12-8-14-19-21(17)20-16(11-7-13-18(20)23-19)15-9-5-4-6-10-15/h4-14,18,20H,1-3H3.
What are the key properties of 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene?
9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene has a molecular weight of 318.49 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene is sourced from PubChem (CID 168811507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).