2-tert-butyl-3-ethyl-1-benzothiophene

C14H18S — CID 20751467

IUPAC2-tert-butyl-3-ethyl-1-benzothiophene
SMILESCCc1c(C(C)(C)C)sc2ccccc12
InChIInChI=1S/C14H18S/c1-5-10-11-8-6-7-9-12(11)15-13(10)14(2,3)4/h6-9H,5H2,1-4H3
InChIKeyIFPSKWLCQTVHOZ-UHFFFAOYSA-N
MW218.36 g/mol
LogP4.76
Rot. Bonds1

About 2-tert-butyl-3-ethyl-1-benzothiophene

2-tert-butyl-3-ethyl-1-benzothiophene (PubChem CID 20751467) has the molecular formula C14H18S and a molecular weight of 218.36 g/mol. Its IUPAC name is 2-tert-butyl-3-ethyl-1-benzothiophene.

Molecular Properties

Compound Name2-tert-butyl-3-ethyl-1-benzothiophene
PubChem CID20751467
Molecular FormulaC14H18S
Molecular Weight218.36 g/mol
Exact Mass218.11
IUPAC Name2-tert-butyl-3-ethyl-1-benzothiophene
SMILESCCc1c(C(C)(C)C)sc2ccccc12
InChIInChI=1S/C14H18S/c1-5-10-11-8-6-7-9-12(11)15-13(10)14(2,3)4/h6-9H,5H2,1-4H3
InChIKeyIFPSKWLCQTVHOZ-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethyl-1-benzothiophene?
The IUPAC name of 2-tert-butyl-3-ethyl-1-benzothiophene (CID 20751467) is 2-tert-butyl-3-ethyl-1-benzothiophene.
What is the SMILES notation for 2-tert-butyl-3-ethyl-1-benzothiophene?
The canonical SMILES for 2-tert-butyl-3-ethyl-1-benzothiophene is CCc1c(C(C)(C)C)sc2ccccc12.
What is the InChIKey of 2-tert-butyl-3-ethyl-1-benzothiophene?
The InChIKey is IFPSKWLCQTVHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-5-10-11-8-6-7-9-12(11)15-13(10)14(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-3-ethyl-1-benzothiophene?
2-tert-butyl-3-ethyl-1-benzothiophene has a molecular weight of 218.36 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethyl-1-benzothiophene is sourced from PubChem (CID 20751467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).