2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene

C28H22S2 — CID 138662442

IUPAC2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene
SMILESCc1ccc2sc3ccc(CCc4ccc5sc6c(C)cccc6c5c4)cc3c2c1
InChIInChI=1S/C28H22S2/c1-17-6-11-25-22(14-17)24-16-20(9-12-26(24)29-25)8-7-19-10-13-27-23(15-19)21-5-3-4-18(2)28(21)30-27/h3-6,9-16H,7-8H2,1-2H3
InChIKeyBMRSXJLIRYURRG-UHFFFAOYSA-N
MW422.62 g/mol
LogP8.82
Rot. Bonds3

About 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene

2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene (PubChem CID 138662442) has the molecular formula C28H22S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene.

Molecular Properties

Compound Name2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene
PubChem CID138662442
Molecular FormulaC28H22S2
Molecular Weight422.62 g/mol
Exact Mass422.12
IUPAC Name2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene
SMILESCc1ccc2sc3ccc(CCc4ccc5sc6c(C)cccc6c5c4)cc3c2c1
InChIInChI=1S/C28H22S2/c1-17-6-11-25-22(14-17)24-16-20(9-12-26(24)29-25)8-7-19-10-13-27-23(15-19)21-5-3-4-18(2)28(21)30-27/h3-6,9-16H,7-8H2,1-2H3
InChIKeyBMRSXJLIRYURRG-UHFFFAOYSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-6-methyldibenzothiophene
CID 155004541
2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene
CID 138605341
2-methyl-8-propyldibenzothiophene
CID 144955696
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
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
4,6-dimethyldibenzothiophene
CID 161055331
2-[(2-methylphenyl)methyl]dibenzothiophene
CID 135219412
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene?
The IUPAC name of 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene (CID 138662442) is 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene.
What is the SMILES notation for 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene?
The canonical SMILES for 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene is Cc1ccc2sc3ccc(CCc4ccc5sc6c(C)cccc6c5c4)cc3c2c1.
What is the InChIKey of 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene?
The InChIKey is BMRSXJLIRYURRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22S2/c1-17-6-11-25-22(14-17)24-16-20(9-12-26(24)29-25)8-7-19-10-13-27-23(15-19)21-5-3-4-18(2)28(21)30-27/h3-6,9-16H,7-8H2,1-2H3.
What are the key properties of 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene?
2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene has a molecular weight of 422.62 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene is sourced from PubChem (CID 138662442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).