2-(dibenzothiophen-4-ylmethyl)benzaldehyde

C20H14OS — CID 13147279

IUPAC2-(dibenzothiophen-4-ylmethyl)benzaldehyde
SMILESO=Cc1ccccc1Cc1cccc2c1sc1ccccc12
InChIInChI=1S/C20H14OS/c21-13-16-7-2-1-6-14(16)12-15-8-5-10-18-17-9-3-4-11-19(17)22-20(15)18/h1-11,13H,12H2
InChIKeyQOAYFCFGEPUZEB-UHFFFAOYSA-N
MW302.40 g/mol
LogP5.46
Rot. Bonds3

About 2-(dibenzothiophen-4-ylmethyl)benzaldehyde

2-(dibenzothiophen-4-ylmethyl)benzaldehyde (PubChem CID 13147279) has the molecular formula C20H14OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(dibenzothiophen-4-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name2-(dibenzothiophen-4-ylmethyl)benzaldehyde
PubChem CID13147279
Molecular FormulaC20H14OS
Molecular Weight302.40 g/mol
Exact Mass302.08
IUPAC Name2-(dibenzothiophen-4-ylmethyl)benzaldehyde
SMILESO=Cc1ccccc1Cc1cccc2c1sc1ccccc12
InChIInChI=1S/C20H14OS/c21-13-16-7-2-1-6-14(16)12-15-8-5-10-18-17-9-3-4-11-19(17)22-20(15)18/h1-11,13H,12H2
InChIKeyQOAYFCFGEPUZEB-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;4-ethyldibenzothiophene
CID 123227550
4-benzyl-2-dibenzothiophen-4-ylpyridine
CID 162707665
3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran
CID 170276111
4-[[2-[2-methyl-4-(3-methylphenyl)phenyl]phenyl]methyl]dibenzothiophene
CID 144639778
2-[[2-(trifluoromethyl)phenyl]methyl]benzaldehyde
CID 54199632
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide
CID 90070940
N-(dibenzothiophen-4-ylmethyl)-4-phenylaniline
CID 153216345
di(dibenzothiophen-4-yl)borinic acid
CID 73387203
naphthalene-1-carbaldehyde;zinc
CID 88790891
naphthalene-1-carbaldehyde;hydroiodide
CID 172736279
4-benzyl-2-iododibenzothiophene
CID 134337707

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzothiophen-4-ylmethyl)benzaldehyde?
The IUPAC name of 2-(dibenzothiophen-4-ylmethyl)benzaldehyde (CID 13147279) is 2-(dibenzothiophen-4-ylmethyl)benzaldehyde.
What is the SMILES notation for 2-(dibenzothiophen-4-ylmethyl)benzaldehyde?
The canonical SMILES for 2-(dibenzothiophen-4-ylmethyl)benzaldehyde is O=Cc1ccccc1Cc1cccc2c1sc1ccccc12.
What is the InChIKey of 2-(dibenzothiophen-4-ylmethyl)benzaldehyde?
The InChIKey is QOAYFCFGEPUZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14OS/c21-13-16-7-2-1-6-14(16)12-15-8-5-10-18-17-9-3-4-11-19(17)22-20(15)18/h1-11,13H,12H2.
What are the key properties of 2-(dibenzothiophen-4-ylmethyl)benzaldehyde?
2-(dibenzothiophen-4-ylmethyl)benzaldehyde has a molecular weight of 302.40 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzothiophen-4-ylmethyl)benzaldehyde is sourced from PubChem (CID 13147279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).