2,3-bis(sulfanyl)-2-sulfopropanoic acid

C3H6O5S3 — CID 87350390

IUPAC2,3-bis(sulfanyl)-2-sulfopropanoic acid
SMILESO=C(O)C(S)(CS)S(=O)(=O)O
InChIInChI=1S/C3H6O5S3/c4-2(5)3(10,1-9)11(6,7)8/h9-10H,1H2,(H,4,5)(H,6,7,8)
InChIKeyZIFDJSMKXYFLKI-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.49
Rot. Bonds3

About 2,3-bis(sulfanyl)-2-sulfopropanoic acid

2,3-bis(sulfanyl)-2-sulfopropanoic acid (PubChem CID 87350390) has the molecular formula C3H6O5S3 and a molecular weight of 218.28 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)-2-sulfopropanoic acid.

Molecular Properties

Compound Name2,3-bis(sulfanyl)-2-sulfopropanoic acid
PubChem CID87350390
Molecular FormulaC3H6O5S3
Molecular Weight218.28 g/mol
Exact Mass217.94
IUPAC Name2,3-bis(sulfanyl)-2-sulfopropanoic acid
SMILESO=C(O)C(S)(CS)S(=O)(=O)O
InChIInChI=1S/C3H6O5S3/c4-2(5)3(10,1-9)11(6,7)8/h9-10H,1H2,(H,4,5)(H,6,7,8)
InChIKeyZIFDJSMKXYFLKI-UHFFFAOYSA-N
XLogP-0.49
TPSA91.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
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

3-Sulfopropionic acid
CID 409694
2-Sulfopropanoic acid
CID 423699
Sodium 2-carboxyethane-1-sulfonate
CID 121553292
3-(Fluorosulfonyl)propanoic acid
CID 166746869
3-Sulfinopropionic acid
CID 3016737
2,2-Disulfoacetic acid
CID 428822
Sulphinopropionic acid
CID 55300468
3-Fluoro-3-sulfopropanoic acid
CID 149269105
2-Fluoro-3-sulfopropanoic acid
CID 175310103
3-(4-Sulfinobutyldisulfanyl)propanoic acid
CID 355168
2,3-Disulfopropanoic acid
CID 428062
3-(3-Sulfinopropyldisulfanyl)propanoic acid
CID 355470

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)-2-sulfopropanoic acid?
The IUPAC name of 2,3-bis(sulfanyl)-2-sulfopropanoic acid (CID 87350390) is 2,3-bis(sulfanyl)-2-sulfopropanoic acid.
What is the SMILES notation for 2,3-bis(sulfanyl)-2-sulfopropanoic acid?
The canonical SMILES for 2,3-bis(sulfanyl)-2-sulfopropanoic acid is O=C(O)C(S)(CS)S(=O)(=O)O.
What is the InChIKey of 2,3-bis(sulfanyl)-2-sulfopropanoic acid?
The InChIKey is ZIFDJSMKXYFLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O5S3/c4-2(5)3(10,1-9)11(6,7)8/h9-10H,1H2,(H,4,5)(H,6,7,8).
What are the key properties of 2,3-bis(sulfanyl)-2-sulfopropanoic acid?
2,3-bis(sulfanyl)-2-sulfopropanoic acid has a molecular weight of 218.28 g/mol, XLogP of -0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)-2-sulfopropanoic acid is sourced from PubChem (CID 87350390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).