1,2-dihydroxy-1-sulfanylethanesulfonic acid

C2H6O5S2 — CID 141468762

IUPAC1,2-dihydroxy-1-sulfanylethanesulfonic acid
SMILESO=S(=O)(O)C(O)(S)CO
InChIInChI=1S/C2H6O5S2/c3-1-2(4,8)9(5,6)7/h3-4,8H,1H2,(H,5,6,7)
InChIKeyDAAYQLIYYKZBHT-UHFFFAOYSA-N
MW174.20 g/mol
LogP-1.56
Rot. Bonds2

About 1,2-dihydroxy-1-sulfanylethanesulfonic acid

1,2-dihydroxy-1-sulfanylethanesulfonic acid (PubChem CID 141468762) has the molecular formula C2H6O5S2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1,2-dihydroxy-1-sulfanylethanesulfonic acid.

Molecular Properties

Compound Name1,2-dihydroxy-1-sulfanylethanesulfonic acid
PubChem CID141468762
Molecular FormulaC2H6O5S2
Molecular Weight174.20 g/mol
Exact Mass173.97
IUPAC Name1,2-dihydroxy-1-sulfanylethanesulfonic acid
SMILESO=S(=O)(O)C(O)(S)CO
InChIInChI=1S/C2H6O5S2/c3-1-2(4,8)9(5,6)7/h3-4,8H,1H2,(H,5,6,7)
InChIKeyDAAYQLIYYKZBHT-UHFFFAOYSA-N
XLogP-1.56
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
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2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid
CID 174433412
1-amino-3-hydroxy-2-methylpropane-2-sulfonic acid
CID 20539955
methanethiol;trifluoromethanesulfonic acid
CID 171923949
hydroxymethanesulfonic acid
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hydroxymethanesulfonic acid
CID 6411
2,2-diamino-2-sulfanylethanesulfonic acid
CID 174638560
copper;1-hydroxypropane-1,1-disulfonic acid
CID 174846958
1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-1-sulfanylethanesulfonic acid?
The IUPAC name of 1,2-dihydroxy-1-sulfanylethanesulfonic acid (CID 141468762) is 1,2-dihydroxy-1-sulfanylethanesulfonic acid.
What is the SMILES notation for 1,2-dihydroxy-1-sulfanylethanesulfonic acid?
The canonical SMILES for 1,2-dihydroxy-1-sulfanylethanesulfonic acid is O=S(=O)(O)C(O)(S)CO.
What is the InChIKey of 1,2-dihydroxy-1-sulfanylethanesulfonic acid?
The InChIKey is DAAYQLIYYKZBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O5S2/c3-1-2(4,8)9(5,6)7/h3-4,8H,1H2,(H,5,6,7).
What are the key properties of 1,2-dihydroxy-1-sulfanylethanesulfonic acid?
1,2-dihydroxy-1-sulfanylethanesulfonic acid has a molecular weight of 174.20 g/mol, XLogP of -1.56, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-1-sulfanylethanesulfonic acid is sourced from PubChem (CID 141468762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).