5,6-ditert-butyl-1-benzothiophene

C16H22S — CID 58774764

IUPAC5,6-ditert-butyl-1-benzothiophene
SMILESCC(C)(C)c1cc2ccsc2cc1C(C)(C)C
InChIInChI=1S/C16H22S/c1-15(2,3)12-9-11-7-8-17-14(11)10-13(12)16(4,5)6/h7-10H,1-6H3
InChIKeyWKLDVZIHBFJDAX-UHFFFAOYSA-N
MW246.42 g/mol
LogP5.50
Rot. Bonds

About 5,6-ditert-butyl-1-benzothiophene

5,6-ditert-butyl-1-benzothiophene (PubChem CID 58774764) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-benzothiophene.

Molecular Properties

Compound Name5,6-ditert-butyl-1-benzothiophene
PubChem CID58774764
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name5,6-ditert-butyl-1-benzothiophene
SMILESCC(C)(C)c1cc2ccsc2cc1C(C)(C)C
InChIInChI=1S/C16H22S/c1-15(2,3)12-9-11-7-8-17-14(11)10-13(12)16(4,5)6/h7-10H,1-6H3
InChIKeyWKLDVZIHBFJDAX-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-benzothiophene?
The IUPAC name of 5,6-ditert-butyl-1-benzothiophene (CID 58774764) is 5,6-ditert-butyl-1-benzothiophene.
What is the SMILES notation for 5,6-ditert-butyl-1-benzothiophene?
The canonical SMILES for 5,6-ditert-butyl-1-benzothiophene is CC(C)(C)c1cc2ccsc2cc1C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-1-benzothiophene?
The InChIKey is WKLDVZIHBFJDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22S/c1-15(2,3)12-9-11-7-8-17-14(11)10-13(12)16(4,5)6/h7-10H,1-6H3.
What are the key properties of 5,6-ditert-butyl-1-benzothiophene?
5,6-ditert-butyl-1-benzothiophene has a molecular weight of 246.42 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-benzothiophene is sourced from PubChem (CID 58774764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).