2-tert-butyl-3-propan-2-yl-1-benzothiophene

C15H20S — CID 59864444

IUPAC2-tert-butyl-3-propan-2-yl-1-benzothiophene
SMILESCC(C)c1c(C(C)(C)C)sc2ccccc12
InChIInChI=1S/C15H20S/c1-10(2)13-11-8-6-7-9-12(11)16-14(13)15(3,4)5/h6-10H,1-5H3
InChIKeyRTQPOPWYODQTKM-UHFFFAOYSA-N
MW232.39 g/mol
LogP5.32
Rot. Bonds1

About 2-tert-butyl-3-propan-2-yl-1-benzothiophene

2-tert-butyl-3-propan-2-yl-1-benzothiophene (PubChem CID 59864444) has the molecular formula C15H20S and a molecular weight of 232.39 g/mol. Its IUPAC name is 2-tert-butyl-3-propan-2-yl-1-benzothiophene.

Molecular Properties

Compound Name2-tert-butyl-3-propan-2-yl-1-benzothiophene
PubChem CID59864444
Molecular FormulaC15H20S
Molecular Weight232.39 g/mol
Exact Mass232.13
IUPAC Name2-tert-butyl-3-propan-2-yl-1-benzothiophene
SMILESCC(C)c1c(C(C)(C)C)sc2ccccc12
InChIInChI=1S/C15H20S/c1-10(2)13-11-8-6-7-9-12(11)16-14(13)15(3,4)5/h6-10H,1-5H3
InChIKeyRTQPOPWYODQTKM-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.39
LogP ≤ 55.32
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-propan-2-yl-1-benzothiophene?
The IUPAC name of 2-tert-butyl-3-propan-2-yl-1-benzothiophene (CID 59864444) is 2-tert-butyl-3-propan-2-yl-1-benzothiophene.
What is the SMILES notation for 2-tert-butyl-3-propan-2-yl-1-benzothiophene?
The canonical SMILES for 2-tert-butyl-3-propan-2-yl-1-benzothiophene is CC(C)c1c(C(C)(C)C)sc2ccccc12.
What is the InChIKey of 2-tert-butyl-3-propan-2-yl-1-benzothiophene?
The InChIKey is RTQPOPWYODQTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S/c1-10(2)13-11-8-6-7-9-12(11)16-14(13)15(3,4)5/h6-10H,1-5H3.
What are the key properties of 2-tert-butyl-3-propan-2-yl-1-benzothiophene?
2-tert-butyl-3-propan-2-yl-1-benzothiophene has a molecular weight of 232.39 g/mol, XLogP of 5.32, 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-propan-2-yl-1-benzothiophene is sourced from PubChem (CID 59864444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).