2,4,8-Trimethyldibenzothiophene
PubChem CID
50960
Structure
Molecular Formula
Synonyms
- 2,4,8-trimethyldibenzothiophene
- 1210-52-2
- 70021-48-6
- Dibenzothiophene,2,4,8-trimethyl-
- 2,4,8-trimethyldibenzo[b,d]thiophene
Molecular Weight
226.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Chemical Structure Depiction
2,4,8-trimethyldibenzothiophene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H14S/c1-9-4-5-14-12(7-9)13-8-10(2)6-11(3)15(13)16-14/h4-8H,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
FEQHEOIAYXXUHR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC2=C(C=C1)SC3=C(C=C(C=C23)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H14S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
70021-48-6
1210-52-2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
226.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
226.08162162 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
226.08162162 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
28.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
262
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Standard non-polar
2166
Semi-standard non-polar
347.99 , 345.76
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=FEQHEOIAYXXUHR-UHFFFAOYSA-N
- ChemIDplusDibenzothiophene, trimethyl-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0070021486ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2,4,8-Trimethyldibenzo[b,d]thiophenehttps://comptox.epa.gov/dashboard/DTXSID601036999CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2,4,8-trimethyl-dibenzothiophenehttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- PubChem
- PATENTSCOPE (WIPO)SID 396143527https://pubchem.ncbi.nlm.nih.gov/substance/396143527
CONTENTS