3-Methyldibenzothiophene
Basic information
- CAS
16587-52-3- Standard SMILES
Cc1ccc2c(c1)sc1ccccc12- InChIKey
URUCEYZTJIJMLX-UHFFFAOYSA-N- Molecular formula
- C13H10S
- Average molar mass
- 198.29 g/mol
- Monoisotopic mass
- 198.05032149
Names & identifiers
- Preferred name
- 3-Methyldibenzothiophene
- IUPAC
- 3-methyldibenzothiophene
- English name
- 3-Methyldibenzothiophene
- Molecular formula
- C13H10S
- Molecular weight
- 198.28
Names & synonyms
3-METHYLDIBENZOTHIOPHENE16587-52-3Dibenzothiophene, 3-methyl-3-Methyldibenzo[b,d]thiopheneDTXSID301680463-Methyldibenzo(b,d)thiopheneRefChem:94879DTXCID1090537URUCEYZTJIJMLX-UHFFFAOYSA-NSCHEMBL808361SCHEMBL9146145SCHEMBL15845463
Show more names
7-MethyldibenzothiopheneDIBENZOTHIOPHENE,3-METHYL-3-Methyldibenzothiophene in toluene3-Methyldibenzothiophene in isooctane
SCHEMBL21295931SCHEMBL21295974SCHEMBL21300580SCHEMBL31677946AKOS006273358NS00076521
Database identifiers
- CAS
16587-52-3- PubChem CID
- 27940
- DTXSID
DTXSID30168046- Nikkaji
- J102.210E
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
PolymersPolycyclic aromatic compound
Physicochemical properties
- Boiling point
- 175 · 175-180 °C(Press: 10 Torr)
- Density
- 1.213 · 1.213±0.06 g/cm3(Predicted)
- LogP
- 5.034 · 5.034 (est)
Chemistry & industry
Applications
Uses3-Methyldibenzothiophene, is an alkyldibenzothiophene present in crude oil. Research concerning the biodegradation of Dibenzothiophene by different types of bacteria is a currently being carried out, as these bacteria have the ability to breakdown other harmful PAH’s as well. This may be used in removing spilled oil from marine and terrestrial environments.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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