3,4-dibutoxythiophene

C12H20O2S — CID 10944218

IUPAC3,4-dibutoxythiophene
SMILESCCCCOc1cscc1OCCCC
InChIInChI=1S/C12H20O2S/c1-3-5-7-13-11-9-15-10-12(11)14-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyXWEYATZFSPHATJ-UHFFFAOYSA-N
MW228.36 g/mol
LogP4.11
Rot. Bonds8

About 3,4-dibutoxythiophene

3,4-dibutoxythiophene (PubChem CID 10944218) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3,4-dibutoxythiophene.

Molecular Properties

Compound Name3,4-dibutoxythiophene
PubChem CID10944218
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3,4-dibutoxythiophene
SMILESCCCCOc1cscc1OCCCC
InChIInChI=1S/C12H20O2S/c1-3-5-7-13-11-9-15-10-12(11)14-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyXWEYATZFSPHATJ-UHFFFAOYSA-N
XLogP4.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutoxythiophene?
The IUPAC name of 3,4-dibutoxythiophene (CID 10944218) is 3,4-dibutoxythiophene.
What is the SMILES notation for 3,4-dibutoxythiophene?
The canonical SMILES for 3,4-dibutoxythiophene is CCCCOc1cscc1OCCCC.
What is the InChIKey of 3,4-dibutoxythiophene?
The InChIKey is XWEYATZFSPHATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-3-5-7-13-11-9-15-10-12(11)14-8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 3,4-dibutoxythiophene?
3,4-dibutoxythiophene has a molecular weight of 228.36 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutoxythiophene is sourced from PubChem (CID 10944218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).