2,3-bis(sulfanyl)propane-1-sulfonic acid

C3H8O3S3 — CID 6321

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IUPAC2,3-bis(sulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(S)CS
InChIInChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
InChIKeyJLVSRWOIZZXQAD-UHFFFAOYSA-N
MW188.29 g/mol
LogP0.10
Rot. Bonds3

About 2,3-bis(sulfanyl)propane-1-sulfonic acid

2,3-bis(sulfanyl)propane-1-sulfonic acid (PubChem CID 6321) has the molecular formula C3H8O3S3 and a molecular weight of 188.29 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2,3-bis(sulfanyl)propane-1-sulfonic acid
PubChem CID6321
Molecular FormulaC3H8O3S3
Molecular Weight188.29 g/mol
Exact Mass187.96
IUPAC Name2,3-bis(sulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(S)CS
InChIInChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
InChIKeyJLVSRWOIZZXQAD-UHFFFAOYSA-N
XLogP0.10
TPSA54.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Mercaptoethanesulfonic acid
CID 598
1,3-Propanedisulfonic acid
CID 428573
Sodium 2,3-disulfanylpropane-1-sulfonate hydrate
CID 23676755
1-Propanesulfonic acid
CID 78938
2-propanesulfonic acid, 1,3-dimercapto-, sodium salt
CID 199176
Butane-1,4-disulfonic acid
CID 119022
2-Propanesulfonic acid
CID 79392
CID 16219904
CID 16219904
1-Propanesulfonic acid, 3-mercapto-
CID 87206
Platinum(2+); 2-sulfanylethanesulfonic acid
CID 502212
2-Sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid
CID 70686855
3-Mercapto-1-propanesulfonate
CID 3248129

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)propane-1-sulfonic acid?
The IUPAC name of 2,3-bis(sulfanyl)propane-1-sulfonic acid (CID 6321) is 2,3-bis(sulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 2,3-bis(sulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 2,3-bis(sulfanyl)propane-1-sulfonic acid is O=S(=O)(O)CC(S)CS.
What is the InChIKey of 2,3-bis(sulfanyl)propane-1-sulfonic acid?
The InChIKey is JLVSRWOIZZXQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6).
What are the key properties of 2,3-bis(sulfanyl)propane-1-sulfonic acid?
2,3-bis(sulfanyl)propane-1-sulfonic acid has a molecular weight of 188.29 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 6321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).