3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene

C113H98O2S — CID 161062609

IUPAC3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2ccccc2c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1-c1ccccc1
InChIInChI=1S/C19H16.2C13H10O.C13H10S.2C13H12.2C11H10.C7H8/c1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-3-2-4-6-7/h2-14H,1H3;3*2-8H,1H3;2*2-10H,1H3;2*2-8H,1H3;2-6H,1H3
InChIKeyUDOXWQHWZDPHBE-UHFFFAOYSA-N
MW1520.09 g/mol
LogP33.10
Rot. Bonds4

About 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene

3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene (PubChem CID 161062609) has the molecular formula C113H98O2S and a molecular weight of 1520.09 g/mol. Its IUPAC name is 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene.

Molecular Properties

Compound Name3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene
PubChem CID161062609
Molecular FormulaC113H98O2S
Molecular Weight1520.09 g/mol
Exact Mass1518.73
IUPAC Name3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2ccccc2c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1-c1ccccc1
InChIInChI=1S/C19H16.2C13H10O.C13H10S.2C13H12.2C11H10.C7H8/c1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-3-2-4-6-7/h2-14H,1H3;3*2-8H,1H3;2*2-10H,1H3;2*2-8H,1H3;2-6H,1H3
InChIKeyUDOXWQHWZDPHBE-UHFFFAOYSA-N
XLogP33.10
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001520.09
LogP ≤ 533.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene with MolForge

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Related Compounds

3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene
CID 158033812
ethane;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;1-(3-methylphenyl)-3,5-diphenylbenzene;1-methyl-3-(3-phenylphenyl)benzene;toluene
CID 162048373
bis(1-methyldibenzofuran);bis(2-methyldibenzofuran);3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;toluene
CID 158769902
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
4-(2-methylphenyl)dibenzofuran;2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(3-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158111097
1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;2-methyl-6-phenylnaphthalene;2-methyl-7-phenylnaphthalene;1,3,5-trimethylbenzene
CID 159402641
1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-N-(4-methylphenyl)-4-N-naphthalen-1-yl-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine;1-N-(4-methylphenyl)-1-N,4-N,4-N-trinaphthalen-2-ylbenzene-1,4-diamine
CID 158687855
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
4-(2-methylphenyl)dibenzofuran;4-(3-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158800046
ethane;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;1-(3-methylphenyl)-3,5-diphenylbenzene;1-methyl-3-(3-phenylphenyl)benzene;toluene
CID 159021382
1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;1-(3-methylphenyl)naphthalene;1-(4-methylphenyl)naphthalene;toluene
CID 158589771
2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158418392

Frequently Asked Questions

What is the IUPAC name of 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene?
The IUPAC name of 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene (CID 161062609) is 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene.
What is the SMILES notation for 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene?
The canonical SMILES for 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene is Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2ccccc2c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1-c1ccccc1.
What is the InChIKey of 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene?
The InChIKey is UDOXWQHWZDPHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.2C13H10O.C13H10S.2C13H12.2C11H10.C7H8/c1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-3-2-4-6-7/h2-14H,1H3;3*2-8H,1H3;2*2-10H,1H3;2*2-8H,1H3;2-6H,1H3.
What are the key properties of 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene?
3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene has a molecular weight of 1520.09 g/mol, XLogP of 33.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene is sourced from PubChem (CID 161062609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).