3-ethylsulfanylprop-2-ynoic acid

C5H6O2S — CID 55299208

IUPAC3-ethylsulfanylprop-2-ynoic acid
SMILESCCSC#CC(=O)O
InChIInChI=1S/C5H6O2S/c1-2-8-4-3-5(6)7/h2H2,1H3,(H,6,7)
InChIKeyRYSDYMVVLZGTHH-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.79
Rot. Bonds1

About 3-ethylsulfanylprop-2-ynoic acid

3-ethylsulfanylprop-2-ynoic acid (PubChem CID 55299208) has the molecular formula C5H6O2S and a molecular weight of 130.17 g/mol. Its IUPAC name is 3-ethylsulfanylprop-2-ynoic acid.

Molecular Properties

Compound Name3-ethylsulfanylprop-2-ynoic acid
PubChem CID55299208
Molecular FormulaC5H6O2S
Molecular Weight130.17 g/mol
Exact Mass130.01
IUPAC Name3-ethylsulfanylprop-2-ynoic acid
SMILESCCSC#CC(=O)O
InChIInChI=1S/C5H6O2S/c1-2-8-4-3-5(6)7/h2H2,1H3,(H,6,7)
InChIKeyRYSDYMVVLZGTHH-UHFFFAOYSA-N
XLogP0.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.79
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 3-ethylsulfanylprop-2-ynoic acid?
The IUPAC name of 3-ethylsulfanylprop-2-ynoic acid (CID 55299208) is 3-ethylsulfanylprop-2-ynoic acid.
What is the SMILES notation for 3-ethylsulfanylprop-2-ynoic acid?
The canonical SMILES for 3-ethylsulfanylprop-2-ynoic acid is CCSC#CC(=O)O.
What is the InChIKey of 3-ethylsulfanylprop-2-ynoic acid?
The InChIKey is RYSDYMVVLZGTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S/c1-2-8-4-3-5(6)7/h2H2,1H3,(H,6,7).
What are the key properties of 3-ethylsulfanylprop-2-ynoic acid?
3-ethylsulfanylprop-2-ynoic acid has a molecular weight of 130.17 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylprop-2-ynoic acid is sourced from PubChem (CID 55299208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).