4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol

C13H10O2S — CID 25014552

IUPAC4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
SMILESCC#CC#Cc1ccc(C#CC(O)CO)s1
InChIInChI=1S/C13H10O2S/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3
InChIKeyMZCFHXFKOQBSQU-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.83
Rot. Bonds1

About 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol

4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol (PubChem CID 25014552) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol.

Molecular Properties

Compound Name4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
PubChem CID25014552
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
SMILESCC#CC#Cc1ccc(C#CC(O)CO)s1
InChIInChI=1S/C13H10O2S/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3
InChIKeyMZCFHXFKOQBSQU-UHFFFAOYSA-N
XLogP0.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-((2,2'-Bithiophen)-5-yl)but-3-yne-1,2-diol
CID 14186845
2-(Penta-1,3-diynyl)-5-(4-hydroxybut-1-ynyl)-thiophene
CID 14890287
(e)-2-[5-(Hept-5-en-1,3-diynyl)-thien-2-yl]ethane-1,2-diol
CID 10353885
1-Chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol
CID 5315834
Echinoynethiophene A
CID 10263246
1-(5-Hepta-1,3,5-triynylthiophen-2-yl)ethane-1,2-diol
CID 85603079
1-[5-[(Z)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol
CID 134145950
5-(5-But-3-en-1-ynylthiophen-2-yl)penta-2,4-diyn-1-ol
CID 14262758
1-Chloro-6-(5-(prop-1-ynyl)thiophen-2-yl)hexa-3,5-diyn-2-ol
CID 14777886
3-(5-Hex-5-en-1,3-diynylthiophen-2-yl)prop-2-yn-1-ol
CID 14777887
[(2R)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate
CID 26193520
[(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate
CID 26193522

Frequently Asked Questions

What is the IUPAC name of 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol?
The IUPAC name of 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol (CID 25014552) is 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol.
What is the SMILES notation for 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol?
The canonical SMILES for 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol is CC#CC#Cc1ccc(C#CC(O)CO)s1.
What is the InChIKey of 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol?
The InChIKey is MZCFHXFKOQBSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3.
What are the key properties of 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol?
4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol has a molecular weight of 230.29 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol is sourced from PubChem (CID 25014552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).