2-benzyl-6-methyldibenzothiophene

C20H16S — CID 155004541

IUPAC2-benzyl-6-methyldibenzothiophene
SMILESCc1cccc2c1sc1ccc(Cc3ccccc3)cc12
InChIInChI=1S/C20H16S/c1-14-6-5-9-17-18-13-16(10-11-19(18)21-20(14)17)12-15-7-3-2-4-8-15/h2-11,13H,12H2,1H3
InChIKeyPESIJFVUVQGBSO-UHFFFAOYSA-N
MW288.42 g/mol
LogP5.95
Rot. Bonds2

About 2-benzyl-6-methyldibenzothiophene

2-benzyl-6-methyldibenzothiophene (PubChem CID 155004541) has the molecular formula C20H16S and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-benzyl-6-methyldibenzothiophene.

Molecular Properties

Compound Name2-benzyl-6-methyldibenzothiophene
PubChem CID155004541
Molecular FormulaC20H16S
Molecular Weight288.42 g/mol
Exact Mass288.10
IUPAC Name2-benzyl-6-methyldibenzothiophene
SMILESCc1cccc2c1sc1ccc(Cc3ccccc3)cc12
InChIInChI=1S/C20H16S/c1-14-6-5-9-17-18-13-16(10-11-19(18)21-20(14)17)12-15-7-3-2-4-8-15/h2-11,13H,12H2,1H3
InChIKeyPESIJFVUVQGBSO-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methyldibenzothiophene?
The IUPAC name of 2-benzyl-6-methyldibenzothiophene (CID 155004541) is 2-benzyl-6-methyldibenzothiophene.
What is the SMILES notation for 2-benzyl-6-methyldibenzothiophene?
The canonical SMILES for 2-benzyl-6-methyldibenzothiophene is Cc1cccc2c1sc1ccc(Cc3ccccc3)cc12.
What is the InChIKey of 2-benzyl-6-methyldibenzothiophene?
The InChIKey is PESIJFVUVQGBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16S/c1-14-6-5-9-17-18-13-16(10-11-19(18)21-20(14)17)12-15-7-3-2-4-8-15/h2-11,13H,12H2,1H3.
What are the key properties of 2-benzyl-6-methyldibenzothiophene?
2-benzyl-6-methyldibenzothiophene has a molecular weight of 288.42 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methyldibenzothiophene is sourced from PubChem (CID 155004541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).