2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene

C13H10S — CID 14550074

IUPAC2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene
SMILESC=CC#Cc1ccc(C#C/C=C/C)s1
InChIInChI=1S/C13H10S/c1-3-5-7-9-13-11-10-12(14-13)8-6-4-2/h3-5,10-11H,2H2,1H3/b5-3+
InChIKeyIYPUSHHAQOAKMQ-HWKANZROSA-N
MW198.29 g/mol
LogP3.21
Rot. Bonds

About 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene

2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene (PubChem CID 14550074) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene.

Molecular Properties

Compound Name2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene
PubChem CID14550074
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene
SMILESC=CC#Cc1ccc(C#C/C=C/C)s1
InChIInChI=1S/C13H10S/c1-3-5-7-9-13-11-10-12(14-13)8-6-4-2/h3-5,10-11H,2H2,1H3/b5-3+
InChIKeyIYPUSHHAQOAKMQ-HWKANZROSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene?
The IUPAC name of 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene (CID 14550074) is 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene.
What is the SMILES notation for 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene?
The canonical SMILES for 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene is C=CC#Cc1ccc(C#C/C=C/C)s1.
What is the InChIKey of 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene?
The InChIKey is IYPUSHHAQOAKMQ-HWKANZROSA-N. The full InChI is InChI=1S/C13H10S/c1-3-5-7-9-13-11-10-12(14-13)8-6-4-2/h3-5,10-11H,2H2,1H3/b5-3+.
What are the key properties of 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene?
2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene has a molecular weight of 198.29 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene is sourced from PubChem (CID 14550074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).