1-(2-butoxyethynyl)-3H-thiophene

C10H14OS — CID 56987892

IUPAC1-(2-butoxyethynyl)-3H-thiophene
SMILESCCCCOC#CS1=CCC=C1
InChIInChI=1S/C10H14OS/c1-2-3-6-11-7-10-12-8-4-5-9-12/h4,8-9H,2-3,5-6H2,1H3
InChIKeyDZXZUOWVAKOOCL-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.71
Rot. Bonds3

About 1-(2-butoxyethynyl)-3H-thiophene

1-(2-butoxyethynyl)-3H-thiophene (PubChem CID 56987892) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(2-butoxyethynyl)-3H-thiophene.

Molecular Properties

Compound Name1-(2-butoxyethynyl)-3H-thiophene
PubChem CID56987892
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name1-(2-butoxyethynyl)-3H-thiophene
SMILESCCCCOC#CS1=CCC=C1
InChIInChI=1S/C10H14OS/c1-2-3-6-11-7-10-12-8-4-5-9-12/h4,8-9H,2-3,5-6H2,1H3
InChIKeyDZXZUOWVAKOOCL-UHFFFAOYSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethynyl)-3H-thiophene
CID 57293750
(Z)-1-(ethoxymethylsulfanyl)but-1-ene
CID 10582914

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethynyl)-3H-thiophene?
The IUPAC name of 1-(2-butoxyethynyl)-3H-thiophene (CID 56987892) is 1-(2-butoxyethynyl)-3H-thiophene.
What is the SMILES notation for 1-(2-butoxyethynyl)-3H-thiophene?
The canonical SMILES for 1-(2-butoxyethynyl)-3H-thiophene is CCCCOC#CS1=CCC=C1.
What is the InChIKey of 1-(2-butoxyethynyl)-3H-thiophene?
The InChIKey is DZXZUOWVAKOOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-2-3-6-11-7-10-12-8-4-5-9-12/h4,8-9H,2-3,5-6H2,1H3.
What are the key properties of 1-(2-butoxyethynyl)-3H-thiophene?
1-(2-butoxyethynyl)-3H-thiophene has a molecular weight of 182.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethynyl)-3H-thiophene is sourced from PubChem (CID 56987892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).