4-sulfanylidenebut-2-ynoic acid

C4H2O2S — CID 89114965

IUPAC4-sulfanylidenebut-2-ynoic acid
SMILESO=C(O)C#CC=S
InChIInChI=1S/C4H2O2S/c5-4(6)2-1-3-7/h3H,(H,5,6)
InChIKeyGCGUCNHDTIQRHH-UHFFFAOYSA-N
MW114.12 g/mol
LogP0.07
Rot. Bonds

About 4-sulfanylidenebut-2-ynoic acid

4-sulfanylidenebut-2-ynoic acid (PubChem CID 89114965) has the molecular formula C4H2O2S and a molecular weight of 114.12 g/mol. Its IUPAC name is 4-sulfanylidenebut-2-ynoic acid.

Molecular Properties

Compound Name4-sulfanylidenebut-2-ynoic acid
PubChem CID89114965
Molecular FormulaC4H2O2S
Molecular Weight114.12 g/mol
Exact Mass113.98
IUPAC Name4-sulfanylidenebut-2-ynoic acid
SMILESO=C(O)C#CC=S
InChIInChI=1S/C4H2O2S/c5-4(6)2-1-3-7/h3H,(H,5,6)
InChIKeyGCGUCNHDTIQRHH-UHFFFAOYSA-N
XLogP0.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.12
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylidenebut-2-ynoic acid?
The IUPAC name of 4-sulfanylidenebut-2-ynoic acid (CID 89114965) is 4-sulfanylidenebut-2-ynoic acid.
What is the SMILES notation for 4-sulfanylidenebut-2-ynoic acid?
The canonical SMILES for 4-sulfanylidenebut-2-ynoic acid is O=C(O)C#CC=S.
What is the InChIKey of 4-sulfanylidenebut-2-ynoic acid?
The InChIKey is GCGUCNHDTIQRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O2S/c5-4(6)2-1-3-7/h3H,(H,5,6).
What are the key properties of 4-sulfanylidenebut-2-ynoic acid?
4-sulfanylidenebut-2-ynoic acid has a molecular weight of 114.12 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidenebut-2-ynoic acid is sourced from PubChem (CID 89114965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).