4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol

C12H10O2S2 — CID 14186845

IUPAC4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol
SMILESOCC(O)C#Cc1ccc(-c2cccs2)s1
InChIInChI=1S/C12H10O2S2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,13-14H,8H2
InChIKeyIMAVIDBJKACAND-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.18
Rot. Bonds2

About 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol

4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol (PubChem CID 14186845) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol.

Molecular Properties

Compound Name4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol
PubChem CID14186845
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC Name4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol
SMILESOCC(O)C#Cc1ccc(-c2cccs2)s1
InChIInChI=1S/C12H10O2S2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,13-14H,8H2
InChIKeyIMAVIDBJKACAND-UHFFFAOYSA-N
XLogP2.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene
CID 440357
Arctinol B
CID 46842526
4-(5-(Penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yne-1,2-diol
CID 25014552
4-[5-[5-(Hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol
CID 46842529
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
CID 440451
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene
CID 85528914
Echinoynethiophene A
CID 10263246
(1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol
CID 76956417
(2R)-6-(5-prop-1-ynylthiophen-2-yl)hexa-3,5-diyne-1,2-diol
CID 92468623
(2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol
CID 162853513
(2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
CID 162875242
(2R)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
CID 162875243

Frequently Asked Questions

What is the IUPAC name of 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol?
The IUPAC name of 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol (CID 14186845) is 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol.
What is the SMILES notation for 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol?
The canonical SMILES for 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol is OCC(O)C#Cc1ccc(-c2cccs2)s1.
What is the InChIKey of 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol?
The InChIKey is IMAVIDBJKACAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,13-14H,8H2.
What are the key properties of 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol?
4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol is sourced from PubChem (CID 14186845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).