1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene

C26H20S3 — CID 15195497

IUPAC1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene
SMILESCc1ccccc1Sc1cccc2sc3cccc(Sc4ccccc4C)c3c12
InChIInChI=1S/C26H20S3/c1-17-9-3-5-11-19(17)27-21-13-7-15-23-25(21)26-22(14-8-16-24(26)29-23)28-20-12-6-4-10-18(20)2/h3-16H,1-2H3
InChIKeyJJMWPHVJOBPFJZ-UHFFFAOYSA-N
MW428.65 g/mol
LogP8.97
Rot. Bonds4

About 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene

1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene (PubChem CID 15195497) has the molecular formula C26H20S3 and a molecular weight of 428.65 g/mol. Its IUPAC name is 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene.

Molecular Properties

Compound Name1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene
PubChem CID15195497
Molecular FormulaC26H20S3
Molecular Weight428.65 g/mol
Exact Mass428.07
IUPAC Name1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene
SMILESCc1ccccc1Sc1cccc2sc3cccc(Sc4ccccc4C)c3c12
InChIInChI=1S/C26H20S3/c1-17-9-3-5-11-19(17)27-21-13-7-15-23-25(21)26-22(14-8-16-24(26)29-23)28-20-12-6-4-10-18(20)2/h3-16H,1-2H3
InChIKeyJJMWPHVJOBPFJZ-UHFFFAOYSA-N
XLogP8.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyldibenzothiophene
CID 23839
2-methyl-3-(2-methylphenyl)sulfanylbenzenethiol
CID 54090718
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
2-chloro-6-(2-methylphenyl)sulfanylaniline
CID 104835582
3-(2-methylphenyl)sulfanylthiophene
CID 10330634
8-iodo-1-methyldibenzothiophene
CID 149218010
3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
CID 58583764
2,8-dimethylthieno[3,2-b][1]benzothiole
CID 155307998
1-methyl-2-(2-methylphenyl)sulfanylpyrrole
CID 102486126
[3-(2-methylphenyl)sulfanylphenyl]methanamine
CID 102818699
1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene
CID 154968333
3-fluoro-4-methyl-2-methylsulfanyl-1-benzothiophene
CID 130971332

Frequently Asked Questions

What is the IUPAC name of 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene?
The IUPAC name of 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene (CID 15195497) is 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene.
What is the SMILES notation for 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene?
The canonical SMILES for 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene is Cc1ccccc1Sc1cccc2sc3cccc(Sc4ccccc4C)c3c12.
What is the InChIKey of 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene?
The InChIKey is JJMWPHVJOBPFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20S3/c1-17-9-3-5-11-19(17)27-21-13-7-15-23-25(21)26-22(14-8-16-24(26)29-23)28-20-12-6-4-10-18(20)2/h3-16H,1-2H3.
What are the key properties of 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene?
1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene has a molecular weight of 428.65 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene is sourced from PubChem (CID 15195497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).