2-but-3-yn-2-ylsulfanylacetic acid

C6H8O2S — CID 12631139

IUPAC2-but-3-yn-2-ylsulfanylacetic acid
SMILESC#CC(C)SCC(=O)O
InChIInChI=1S/C6H8O2S/c1-3-5(2)9-4-6(7)8/h1,5H,4H2,2H3,(H,7,8)
InChIKeyWDUQPJFPAIYWBI-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.83
Rot. Bonds3

About 2-but-3-yn-2-ylsulfanylacetic acid

2-but-3-yn-2-ylsulfanylacetic acid (PubChem CID 12631139) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 2-but-3-yn-2-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-but-3-yn-2-ylsulfanylacetic acid
PubChem CID12631139
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name2-but-3-yn-2-ylsulfanylacetic acid
SMILESC#CC(C)SCC(=O)O
InChIInChI=1S/C6H8O2S/c1-3-5(2)9-4-6(7)8/h1,5H,4H2,2H3,(H,7,8)
InChIKeyWDUQPJFPAIYWBI-UHFFFAOYSA-N
XLogP0.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-but-3-yn-2-ylsulfanylacetic acid?
The IUPAC name of 2-but-3-yn-2-ylsulfanylacetic acid (CID 12631139) is 2-but-3-yn-2-ylsulfanylacetic acid.
What is the SMILES notation for 2-but-3-yn-2-ylsulfanylacetic acid?
The canonical SMILES for 2-but-3-yn-2-ylsulfanylacetic acid is C#CC(C)SCC(=O)O.
What is the InChIKey of 2-but-3-yn-2-ylsulfanylacetic acid?
The InChIKey is WDUQPJFPAIYWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-3-5(2)9-4-6(7)8/h1,5H,4H2,2H3,(H,7,8).
What are the key properties of 2-but-3-yn-2-ylsulfanylacetic acid?
2-but-3-yn-2-ylsulfanylacetic acid has a molecular weight of 144.19 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-ylsulfanylacetic acid is sourced from PubChem (CID 12631139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).