3-butyl-1-ethenylidenethiophene

C10H14S — CID 57205642

IUPAC3-butyl-1-ethenylidenethiophene
SMILESC=C=S1C=CC(CCCC)=C1
InChIInChI=1S/C10H14S/c1-3-5-6-10-7-8-11(4-2)9-10/h7-9H,2-3,5-6H2,1H3
InChIKeyVQXYGUJNUBNHMK-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.44
Rot. Bonds3

About 3-butyl-1-ethenylidenethiophene

3-butyl-1-ethenylidenethiophene (PubChem CID 57205642) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 3-butyl-1-ethenylidenethiophene.

Molecular Properties

Compound Name3-butyl-1-ethenylidenethiophene
PubChem CID57205642
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name3-butyl-1-ethenylidenethiophene
SMILESC=C=S1C=CC(CCCC)=C1
InChIInChI=1S/C10H14S/c1-3-5-6-10-7-8-11(4-2)9-10/h7-9H,2-3,5-6H2,1H3
InChIKeyVQXYGUJNUBNHMK-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-ethenylidenethiophene?
The IUPAC name of 3-butyl-1-ethenylidenethiophene (CID 57205642) is 3-butyl-1-ethenylidenethiophene.
What is the SMILES notation for 3-butyl-1-ethenylidenethiophene?
The canonical SMILES for 3-butyl-1-ethenylidenethiophene is C=C=S1C=CC(CCCC)=C1.
What is the InChIKey of 3-butyl-1-ethenylidenethiophene?
The InChIKey is VQXYGUJNUBNHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-3-5-6-10-7-8-11(4-2)9-10/h7-9H,2-3,5-6H2,1H3.
What are the key properties of 3-butyl-1-ethenylidenethiophene?
3-butyl-1-ethenylidenethiophene has a molecular weight of 166.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-ethenylidenethiophene is sourced from PubChem (CID 57205642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).