1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid

C3H8O5S2 — CID 142735385

IUPAC1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CO)C(O)S
InChIInChI=1S/C3H8O5S2/c4-1-2(3(5)9)10(6,7)8/h2-5,9H,1H2,(H,6,7,8)
InChIKeyIOTUQRXRZFRSIF-UHFFFAOYSA-N
MW188.23 g/mol
LogP-1.52
Rot. Bonds3

About 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid

1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid (PubChem CID 142735385) has the molecular formula C3H8O5S2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid
PubChem CID142735385
Molecular FormulaC3H8O5S2
Molecular Weight188.23 g/mol
Exact Mass187.98
IUPAC Name1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CO)C(O)S
InChIInChI=1S/C3H8O5S2/c4-1-2(3(5)9)10(6,7)8/h2-5,9H,1H2,(H,6,7,8)
InChIKeyIOTUQRXRZFRSIF-UHFFFAOYSA-N
XLogP-1.52
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-1.52
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

fluoro(sulfanyl)methanesulfonic acid
CID 175256377
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492
2-hydroxyethane-1,1-disulfonic acid
CID 18781737
propane-1,2-diol;sulfuric acid
CID 87528272
propane-1,2-diol;sulfuric acid
CID 173459589
methanesulfonic acid;propane-1,2,3-triol
CID 71359937
1,1,2-trihydroxypentane-3-sulfonic acid
CID 174997818
1-hydroxypropane-2-sulfonic acid;λ2-stannane
CID 175490512
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
methanesulfonic acid;1-sulfanylethanol
CID 174795676
phosphoric acid;propane-1,2,3-triol;sulfuric acid
CID 158330502
sodium;1,2-bis(sulfanyl)ethanesulfonic acid;hydride
CID 174385432

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid?
The IUPAC name of 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid (CID 142735385) is 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid.
What is the SMILES notation for 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid?
The canonical SMILES for 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid is O=S(=O)(O)C(CO)C(O)S.
What is the InChIKey of 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid?
The InChIKey is IOTUQRXRZFRSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O5S2/c4-1-2(3(5)9)10(6,7)8/h2-5,9H,1H2,(H,6,7,8).
What are the key properties of 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid?
1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid has a molecular weight of 188.23 g/mol, XLogP of -1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid is sourced from PubChem (CID 142735385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).