2,8-dibenzyldibenzothiophene 5-oxide

C26H20OS — CID 22382180

IUPAC2,8-dibenzyldibenzothiophene 5-oxide
SMILESO=S1c2ccc(Cc3ccccc3)cc2-c2cc(Cc3ccccc3)ccc21
InChIInChI=1S/C26H20OS/c27-28-25-13-11-21(15-19-7-3-1-4-8-19)17-23(25)24-18-22(12-14-26(24)28)16-20-9-5-2-6-10-20/h1-14,17-18H,15-16H2
InChIKeyGMHBGHAXCGDSHY-UHFFFAOYSA-N
MW380.51 g/mol
LogP6.02
Rot. Bonds4

About 2,8-dibenzyldibenzothiophene 5-oxide

2,8-dibenzyldibenzothiophene 5-oxide (PubChem CID 22382180) has the molecular formula C26H20OS and a molecular weight of 380.51 g/mol. Its IUPAC name is 2,8-dibenzyldibenzothiophene 5-oxide.

Molecular Properties

Compound Name2,8-dibenzyldibenzothiophene 5-oxide
PubChem CID22382180
Molecular FormulaC26H20OS
Molecular Weight380.51 g/mol
Exact Mass380.12
IUPAC Name2,8-dibenzyldibenzothiophene 5-oxide
SMILESO=S1c2ccc(Cc3ccccc3)cc2-c2cc(Cc3ccccc3)ccc21
InChIInChI=1S/C26H20OS/c27-28-25-13-11-21(15-19-7-3-1-4-8-19)17-23(25)24-18-22(12-14-26(24)28)16-20-9-5-2-6-10-20/h1-14,17-18H,15-16H2
InChIKeyGMHBGHAXCGDSHY-UHFFFAOYSA-N
XLogP6.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,8-dibenzyldibenzothiophene 5-oxide?
The IUPAC name of 2,8-dibenzyldibenzothiophene 5-oxide (CID 22382180) is 2,8-dibenzyldibenzothiophene 5-oxide.
What is the SMILES notation for 2,8-dibenzyldibenzothiophene 5-oxide?
The canonical SMILES for 2,8-dibenzyldibenzothiophene 5-oxide is O=S1c2ccc(Cc3ccccc3)cc2-c2cc(Cc3ccccc3)ccc21.
What is the InChIKey of 2,8-dibenzyldibenzothiophene 5-oxide?
The InChIKey is GMHBGHAXCGDSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20OS/c27-28-25-13-11-21(15-19-7-3-1-4-8-19)17-23(25)24-18-22(12-14-26(24)28)16-20-9-5-2-6-10-20/h1-14,17-18H,15-16H2.
What are the key properties of 2,8-dibenzyldibenzothiophene 5-oxide?
2,8-dibenzyldibenzothiophene 5-oxide has a molecular weight of 380.51 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibenzyldibenzothiophene 5-oxide is sourced from PubChem (CID 22382180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).