3-(2,4,6-trimethylphenyl)-1-benzothiophene

C17H16S — CID 102583851

IUPAC3-(2,4,6-trimethylphenyl)-1-benzothiophene
SMILESCc1cc(C)c(-c2csc3ccccc23)c(C)c1
InChIInChI=1S/C17H16S/c1-11-8-12(2)17(13(3)9-11)15-10-18-16-7-5-4-6-14(15)16/h4-10H,1-3H3
InChIKeyYHIWSJFVRYVEEW-UHFFFAOYSA-N
MW252.38 g/mol
LogP5.49
Rot. Bonds1

About 3-(2,4,6-trimethylphenyl)-1-benzothiophene

3-(2,4,6-trimethylphenyl)-1-benzothiophene (PubChem CID 102583851) has the molecular formula C17H16S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)-1-benzothiophene
PubChem CID102583851
Molecular FormulaC17H16S
Molecular Weight252.38 g/mol
Exact Mass252.10
IUPAC Name3-(2,4,6-trimethylphenyl)-1-benzothiophene
SMILESCc1cc(C)c(-c2csc3ccccc23)c(C)c1
InChIInChI=1S/C17H16S/c1-11-8-12(2)17(13(3)9-11)15-10-18-16-7-5-4-6-14(15)16/h4-10H,1-3H3
InChIKeyYHIWSJFVRYVEEW-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Dibenzothiophene
CID 3023
Benzo(b)naphtho(2,1-d)thiophene
CID 9198
4,6-Dimethyldibenzothiophene
CID 71012
3-Methylbenzo[b]thiophene
CID 73817
5-Methylbenzo(b)thiophene
CID 84346
2-(2-Naphthyl)-1-thiaindene
CID 253238
1,3-Diphenylisobenzothiophene
CID 282476
Phenanthro(3,4-b)thiophene
CID 160441
Phenanthro(4,3-b)thiophene
CID 164557
3-(2-Naphthyl)-1-thiaindene
CID 294854
Benzo(b)naphtho(2,3-d)thiophene
CID 9203
Phenanthro(4,5-bcd)thiophene
CID 35463

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)-1-benzothiophene?
The IUPAC name of 3-(2,4,6-trimethylphenyl)-1-benzothiophene (CID 102583851) is 3-(2,4,6-trimethylphenyl)-1-benzothiophene.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)-1-benzothiophene?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)-1-benzothiophene is Cc1cc(C)c(-c2csc3ccccc23)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)-1-benzothiophene?
The InChIKey is YHIWSJFVRYVEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S/c1-11-8-12(2)17(13(3)9-11)15-10-18-16-7-5-4-6-14(15)16/h4-10H,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)-1-benzothiophene?
3-(2,4,6-trimethylphenyl)-1-benzothiophene has a molecular weight of 252.38 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)-1-benzothiophene is sourced from PubChem (CID 102583851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).