3-tert-butyl-4-propoxythiophene

C11H18OS — CID 59679232

IUPAC3-tert-butyl-4-propoxythiophene
SMILESCCCOc1cscc1C(C)(C)C
InChIInChI=1S/C11H18OS/c1-5-6-12-10-8-13-7-9(10)11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyZHKXLYHWADWFMQ-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.83
Rot. Bonds3

About 3-tert-butyl-4-propoxythiophene

3-tert-butyl-4-propoxythiophene (PubChem CID 59679232) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-tert-butyl-4-propoxythiophene.

Molecular Properties

Compound Name3-tert-butyl-4-propoxythiophene
PubChem CID59679232
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name3-tert-butyl-4-propoxythiophene
SMILESCCCOc1cscc1C(C)(C)C
InChIInChI=1S/C11H18OS/c1-5-6-12-10-8-13-7-9(10)11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyZHKXLYHWADWFMQ-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-propoxythiophene?
The IUPAC name of 3-tert-butyl-4-propoxythiophene (CID 59679232) is 3-tert-butyl-4-propoxythiophene.
What is the SMILES notation for 3-tert-butyl-4-propoxythiophene?
The canonical SMILES for 3-tert-butyl-4-propoxythiophene is CCCOc1cscc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-propoxythiophene?
The InChIKey is ZHKXLYHWADWFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-5-6-12-10-8-13-7-9(10)11(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-4-propoxythiophene?
3-tert-butyl-4-propoxythiophene has a molecular weight of 198.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-propoxythiophene is sourced from PubChem (CID 59679232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).