1-(2-sulfanylpropanoyloxy)ethanesulfonic acid

C5H10O5S2 — CID 141056906

IUPAC1-(2-sulfanylpropanoyloxy)ethanesulfonic acid
SMILESCC(S)C(=O)OC(C)S(=O)(=O)O
InChIInChI=1S/C5H10O5S2/c1-3(11)5(6)10-4(2)12(7,8)9/h3-4,11H,1-2H3,(H,7,8,9)
InChIKeyUGENUOMLKFGLDY-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.08
Rot. Bonds3

About 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid

1-(2-sulfanylpropanoyloxy)ethanesulfonic acid (PubChem CID 141056906) has the molecular formula C5H10O5S2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2-sulfanylpropanoyloxy)ethanesulfonic acid
PubChem CID141056906
Molecular FormulaC5H10O5S2
Molecular Weight214.26 g/mol
Exact Mass214.00
IUPAC Name1-(2-sulfanylpropanoyloxy)ethanesulfonic acid
SMILESCC(S)C(=O)OC(C)S(=O)(=O)O
InChIInChI=1S/C5H10O5S2/c1-3(11)5(6)10-4(2)12(7,8)9/h3-4,11H,1-2H3,(H,7,8,9)
InChIKeyUGENUOMLKFGLDY-UHFFFAOYSA-N
XLogP0.08
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-carbamoyloxyethanesulfonic acid
CID 174745548
3-oxobutan-2-yl 2-sulfanylpropanoate
CID 89302963
1-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 174546702
1-propanoyloxyethanesulfonic acid
CID 173197571
calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19966600
1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid
CID 142703089
sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 173051395
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate
CID 140547845
1-methoxypropan-2-yl 2-sulfanylpropanoate
CID 91488591
ethenesulfonic acid;1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19833290
(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid?
The IUPAC name of 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid (CID 141056906) is 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid.
What is the SMILES notation for 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid?
The canonical SMILES for 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid is CC(S)C(=O)OC(C)S(=O)(=O)O.
What is the InChIKey of 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid?
The InChIKey is UGENUOMLKFGLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S2/c1-3(11)5(6)10-4(2)12(7,8)9/h3-4,11H,1-2H3,(H,7,8,9).
What are the key properties of 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid?
1-(2-sulfanylpropanoyloxy)ethanesulfonic acid has a molecular weight of 214.26 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylpropanoyloxy)ethanesulfonic acid is sourced from PubChem (CID 141056906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).