2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene

C12H6S — CID 5315560

IUPAC2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene
SMILESC#CC#Cc1ccc(C#CC=C)s1
InChIInChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2
InChIKeyQVLQCDBLHFENOC-UHFFFAOYSA-N
MW182.25 g/mol
LogP2.27
Rot. Bonds

About 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene

2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene (PubChem CID 5315560) has the molecular formula C12H6S and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene.

Molecular Properties

Compound Name2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene
PubChem CID5315560
Molecular FormulaC12H6S
Molecular Weight182.25 g/mol
Exact Mass182.02
IUPAC Name2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene
SMILESC#CC#Cc1ccc(C#CC=C)s1
InChIInChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2
InChIKeyQVLQCDBLHFENOC-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 13388
CID 13388
CID 12514
CID 12514
CID 520990
CID 520990
CID 521504
CID 521504
CID 519642
CID 519642
CID 373749
CID 373749
CID 100448
CID 100448
CID 16083186
CID 16083186
CID 5246258
CID 5246258
CID 177794
CID 177794
CID 36628
CID 36628
CID 521294
CID 521294

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene?
The IUPAC name of 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene (CID 5315560) is 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene.
What is the SMILES notation for 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene?
The canonical SMILES for 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene is C#CC#Cc1ccc(C#CC=C)s1.
What is the InChIKey of 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene?
The InChIKey is QVLQCDBLHFENOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2.
What are the key properties of 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene?
2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene has a molecular weight of 182.25 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene is sourced from PubChem (CID 5315560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).