2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene

C27H20S2 — CID 138605341

IUPAC2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene
SMILESCc1ccc2sc3cc(-c4ccc5sc6c(C)cccc6c5c4)c(C)cc3c2c1
InChIInChI=1S/C27H20S2/c1-15-7-9-24-21(11-15)22-12-17(3)20(14-26(22)28-24)18-8-10-25-23(13-18)19-6-4-5-16(2)27(19)29-25/h4-14H,1-3H3
InChIKeyIOEWXUGNYWCKME-UHFFFAOYSA-N
MW408.59 g/mol
LogP9.01
Rot. Bonds1

About 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene

2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene (PubChem CID 138605341) has the molecular formula C27H20S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene.

Molecular Properties

Compound Name2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene
PubChem CID138605341
Molecular FormulaC27H20S2
Molecular Weight408.59 g/mol
Exact Mass408.10
IUPAC Name2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene
SMILESCc1ccc2sc3cc(-c4ccc5sc6c(C)cccc6c5c4)c(C)cc3c2c1
InChIInChI=1S/C27H20S2/c1-15-7-9-24-21(11-15)22-12-17(3)20(14-26(22)28-24)18-8-10-25-23(13-18)19-6-4-5-16(2)27(19)29-25/h4-14H,1-3H3
InChIKeyIOEWXUGNYWCKME-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-8-(2-methyldibenzothiophen-3-yl)dibenzothiophene
CID 175613525
1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158815126
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);bis(3-methyldibenzothiophene);4-methyldibenzothiophene;toluene
CID 157283960
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);tris(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158221081
2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene
CID 138662442
2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(2-methylphenyl)dibenzothiophene;4-(3-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene
CID 161143963
2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;2-methyl-8-phenyldibenzothiophene;4-(2-methylphenyl)dibenzothiophene;4-(3-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 161498308
4-methyldibenzothiophene;1-methyl-3-(4-phenylphenyl)benzene;1-methyl-4-(4-phenylphenyl)benzene;2-[3-(3-methylphenyl)phenyl]triphenylene;2-[3-(4-methylphenyl)phenyl]triphenylene;2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 159755832
4-(3-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene;4-(3-methylphenyl)-6-phenyldibenzothiophene;4-(4-methylphenyl)-6-phenyldibenzothiophene;4-methyl-6-(4-phenylphenyl)dibenzothiophene;4-(3-methylphenyl)-6-(4-phenylphenyl)dibenzothiophene
CID 163715242
2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158418392
1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 159683586
1-methyldibenzofuran;2-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;bis(4-methyldibenzothiophene);toluene
CID 165090146

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene?
The IUPAC name of 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene (CID 138605341) is 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene.
What is the SMILES notation for 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene?
The canonical SMILES for 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene is Cc1ccc2sc3cc(-c4ccc5sc6c(C)cccc6c5c4)c(C)cc3c2c1.
What is the InChIKey of 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene?
The InChIKey is IOEWXUGNYWCKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20S2/c1-15-7-9-24-21(11-15)22-12-17(3)20(14-26(22)28-24)18-8-10-25-23(13-18)19-6-4-5-16(2)27(19)29-25/h4-14H,1-3H3.
What are the key properties of 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene?
2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene has a molecular weight of 408.59 g/mol, XLogP of 9.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene is sourced from PubChem (CID 138605341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).