1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene

C112H94OS6 — CID 159683586

IUPAC1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
SMILESCc1ccc2c(c1)sc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2sc3ccccc3c2c1.Cc1cccc2c1sc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C13H10O.6C13H10S.3C7H8/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;2*1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;2*1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;3*1-7-5-3-2-4-6-7/h7*2-8H,1H3;3*2-6H,1H3
InChIKeyMVMVCGXORVJMRJ-UHFFFAOYSA-N
MW1648.38 g/mol
LogP36.06
Rot. Bonds

About 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene

1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene (PubChem CID 159683586) has the molecular formula C112H94OS6 and a molecular weight of 1648.38 g/mol. Its IUPAC name is 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene.

Molecular Properties

Compound Name1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
PubChem CID159683586
Molecular FormulaC112H94OS6
Molecular Weight1648.38 g/mol
Exact Mass1646.56
IUPAC Name1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
SMILESCc1ccc2c(c1)sc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2sc3ccccc3c2c1.Cc1cccc2c1sc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C13H10O.6C13H10S.3C7H8/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;2*1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;2*1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;3*1-7-5-3-2-4-6-7/h7*2-8H,1H3;3*2-6H,1H3
InChIKeyMVMVCGXORVJMRJ-UHFFFAOYSA-N
XLogP36.06
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001648.38
LogP ≤ 536.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyldibenzofuran;2-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;bis(4-methyldibenzothiophene);toluene
CID 165090146
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
bis(1-methyldibenzofuran);bis(2-methyldibenzofuran);3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;toluene
CID 158769902
1,8-dimethyldibenzofuran;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;1,8-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;2,7-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene;1-methyl-2-(2-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480425
1-methyldibenzothiophene;2-(8-methyldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine;2-methyl-8-phenyldibenzofuran;7-methyl-2-phenyldibenzofuran;2-methyl-8-phenyldibenzothiophene;7-methyl-2-phenyldibenzothiophene
CID 158508614
2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158418392
1,3-bis(3-methylphenyl)benzene;1,3-bis(4-methylphenyl)benzene;1,4-bis(4-methylphenyl)benzene;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;3,7-dimethyldibenzofuran;2,6-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene
CID 158098626
1,4-dimethyldibenzothiophene;1,7-dimethyldibenzothiophene;1,8-dimethyldibenzothiophene;1,9-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;2,7,9,9-tetramethylfluorene
CID 160691046
1-(2-methylphenyl)dibenzofuran;bis(1-(3-methylphenyl)dibenzofuran);2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 159452197
1,9-dimethylcarbazole;2,9-dimethylcarbazole;3,9-dimethylcarbazole;4,9-dimethylcarbazole;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene
CID 162148469

Frequently Asked Questions

What is the IUPAC name of 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene?
The IUPAC name of 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene (CID 159683586) is 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene.
What is the SMILES notation for 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene?
The canonical SMILES for 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene is Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2sc3ccccc3c2c1.Cc1cccc2c1sc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene?
The InChIKey is MVMVCGXORVJMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.6C13H10S.3C7H8/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;2*1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;2*1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;3*1-7-5-3-2-4-6-7/h7*2-8H,1H3;3*2-6H,1H3.
What are the key properties of 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene?
1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene has a molecular weight of 1648.38 g/mol, XLogP of 36.06, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene is sourced from PubChem (CID 159683586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).