2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol

C9H10O2S — CID 44519880

IUPAC2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol
SMILESCC(O)(C#Cc1cccs1)CO
InChIInChI=1S/C9H10O2S/c1-9(11,7-10)5-4-8-3-2-6-12-8/h2-3,6,10-11H,7H2,1H3
InChIKeyJQTQTFKGWUKWGN-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.84
Rot. Bonds1

About 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol

2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol (PubChem CID 44519880) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol.

Molecular Properties

Compound Name2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol
PubChem CID44519880
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol
SMILESCC(O)(C#Cc1cccs1)CO
InChIInChI=1S/C9H10O2S/c1-9(11,7-10)5-4-8-3-2-6-12-8/h2-3,6,10-11H,7H2,1H3
InChIKeyJQTQTFKGWUKWGN-UHFFFAOYSA-N
XLogP0.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol?
The IUPAC name of 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol (CID 44519880) is 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol.
What is the SMILES notation for 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol?
The canonical SMILES for 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol is CC(O)(C#Cc1cccs1)CO.
What is the InChIKey of 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol?
The InChIKey is JQTQTFKGWUKWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-9(11,7-10)5-4-8-3-2-6-12-8/h2-3,6,10-11H,7H2,1H3.
What are the key properties of 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol?
2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol has a molecular weight of 182.24 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol is sourced from PubChem (CID 44519880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).