2-(4-tert-butylphenyl)-1-benzothiophene

C18H18S — CID 25257928

IUPAC2-(4-tert-butylphenyl)-1-benzothiophene
SMILESCC(C)(C)c1ccc(-c2cc3ccccc3s2)cc1
InChIInChI=1S/C18H18S/c1-18(2,3)15-10-8-13(9-11-15)17-12-14-6-4-5-7-16(14)19-17/h4-12H,1-3H3
InChIKeyGIMWWRIJSDRRHI-UHFFFAOYSA-N
MW266.41 g/mol
LogP5.87
Rot. Bonds1

About 2-(4-tert-butylphenyl)-1-benzothiophene

2-(4-tert-butylphenyl)-1-benzothiophene (PubChem CID 25257928) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-benzothiophene
PubChem CID25257928
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Name2-(4-tert-butylphenyl)-1-benzothiophene
SMILESCC(C)(C)c1ccc(-c2cc3ccccc3s2)cc1
InChIInChI=1S/C18H18S/c1-18(2,3)15-10-8-13(9-11-15)17-12-14-6-4-5-7-16(14)19-17/h4-12H,1-3H3
InChIKeyGIMWWRIJSDRRHI-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.41
LogP ≤ 55.87
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
2-Methylbenzo(b)thiophene
CID 70952
3-Methylbenzo[b]thiophene
CID 73817
2-(2-Naphthyl)-1-thiaindene
CID 253238
1,3-Diphenylisobenzothiophene
CID 282476
3-(2-Naphthyl)-1-thiaindene
CID 294854
4-Iododibenzothiophene
CID 458353
2-Methyl-dibenzothiophene
CID 35700
Benzo(b)thiophene, 2,7-dimethyl-
CID 85502
7-Methyl-1-benzothiophene
CID 6428541

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-benzothiophene?
The IUPAC name of 2-(4-tert-butylphenyl)-1-benzothiophene (CID 25257928) is 2-(4-tert-butylphenyl)-1-benzothiophene.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-benzothiophene?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-benzothiophene is CC(C)(C)c1ccc(-c2cc3ccccc3s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-benzothiophene?
The InChIKey is GIMWWRIJSDRRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S/c1-18(2,3)15-10-8-13(9-11-15)17-12-14-6-4-5-7-16(14)19-17/h4-12H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-benzothiophene?
2-(4-tert-butylphenyl)-1-benzothiophene has a molecular weight of 266.41 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-benzothiophene is sourced from PubChem (CID 25257928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).