4-(phenylmethoxymethyl)dibenzothiophene

C20H16OS — CID 135008325

IUPAC4-(phenylmethoxymethyl)dibenzothiophene
SMILESc1ccc(COCc2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C20H16OS/c1-2-7-15(8-3-1)13-21-14-16-9-6-11-18-17-10-4-5-12-19(17)22-20(16)18/h1-12H,13-14H2
InChIKeyUMZWGLKBQXEKMB-UHFFFAOYSA-N
MW304.41 g/mol
LogP5.77
Rot. Bonds4

About 4-(phenylmethoxymethyl)dibenzothiophene

4-(phenylmethoxymethyl)dibenzothiophene (PubChem CID 135008325) has the molecular formula C20H16OS and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-(phenylmethoxymethyl)dibenzothiophene.

Molecular Properties

Compound Name4-(phenylmethoxymethyl)dibenzothiophene
PubChem CID135008325
Molecular FormulaC20H16OS
Molecular Weight304.41 g/mol
Exact Mass304.09
IUPAC Name4-(phenylmethoxymethyl)dibenzothiophene
SMILESc1ccc(COCc2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C20H16OS/c1-2-7-15(8-3-1)13-21-14-16-9-6-11-18-17-10-4-5-12-19(17)22-20(16)18/h1-12H,13-14H2
InChIKeyUMZWGLKBQXEKMB-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxymethyl)dibenzothiophene?
The IUPAC name of 4-(phenylmethoxymethyl)dibenzothiophene (CID 135008325) is 4-(phenylmethoxymethyl)dibenzothiophene.
What is the SMILES notation for 4-(phenylmethoxymethyl)dibenzothiophene?
The canonical SMILES for 4-(phenylmethoxymethyl)dibenzothiophene is c1ccc(COCc2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 4-(phenylmethoxymethyl)dibenzothiophene?
The InChIKey is UMZWGLKBQXEKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16OS/c1-2-7-15(8-3-1)13-21-14-16-9-6-11-18-17-10-4-5-12-19(17)22-20(16)18/h1-12H,13-14H2.
What are the key properties of 4-(phenylmethoxymethyl)dibenzothiophene?
4-(phenylmethoxymethyl)dibenzothiophene has a molecular weight of 304.41 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxymethyl)dibenzothiophene is sourced from PubChem (CID 135008325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).