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

C92H76S6 — CID 158815126

IUPAC1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
SMILESCc1ccc2c(c1)sc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2sc3ccccc3c2c1.Cc1cccc2c1sc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/6C13H10S.2C7H8/c2*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;2*1-7-5-3-2-4-6-7/h6*2-8H,1H3;2*2-6H,1H3
InChIKeyIVEBWFLALXGNII-UHFFFAOYSA-N
MW1374.02 g/mol
LogP30.17
Rot. Bonds

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

1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene (PubChem CID 158815126) has the molecular formula C92H76S6 and a molecular weight of 1374.02 g/mol. Its IUPAC name is 1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene.

Molecular Properties

Compound Name1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
PubChem CID158815126
Molecular FormulaC92H76S6
Molecular Weight1374.02 g/mol
Exact Mass1372.43
IUPAC Name1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
SMILESCc1ccc2c(c1)sc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2sc3ccccc3c2c1.Cc1cccc2c1sc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/6C13H10S.2C7H8/c2*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;2*1-7-5-3-2-4-6-7/h6*2-8H,1H3;2*2-6H,1H3
InChIKeyIVEBWFLALXGNII-UHFFFAOYSA-N
XLogP30.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001374.02
LogP ≤ 530.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
1,9-dimethylcarbazole;2,9-dimethylcarbazole;3,9-dimethylcarbazole;4,9-dimethylcarbazole;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene
CID 162148469
2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene
CID 138605341
1-methyl-[1]benzothiolo[3,2-c]pyridine;3-methyl-[1]benzothiolo[3,2-c]pyridine;4-methyl-[1]benzothiolo[3,2-c]pyridine;6-methyl-[1]benzothiolo[3,2-c]pyridine;7-methyl-[1]benzothiolo[3,2-c]pyridine;8-methyl-[1]benzothiolo[3,2-c]pyridine;9-methyl-[1]benzothiolo[3,2-c]pyridine
CID 159558502
2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene
CID 138662442
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
1-methyldibenzothiophene
CID 23839

Frequently Asked Questions

What is the IUPAC name of 1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene?
The IUPAC name of 1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene (CID 158815126) is 1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene.
What is the SMILES notation for 1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene?
The canonical SMILES for 1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene is Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2sc3ccccc3c2c1.Cc1cccc2c1sc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene?
The InChIKey is IVEBWFLALXGNII-UHFFFAOYSA-N. The full InChI is InChI=1S/6C13H10S.2C7H8/c2*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;2*1-7-5-3-2-4-6-7/h6*2-8H,1H3;2*2-6H,1H3.
What are the key properties of 1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene?
1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene has a molecular weight of 1374.02 g/mol, XLogP of 30.17, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene is sourced from PubChem (CID 158815126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).