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

C3H8O3S3 — CID 14919059

IUPAC1,3-bis(sulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(S)CCS
InChIInChI=1S/C3H8O3S3/c4-9(5,6)3(8)1-2-7/h3,7-8H,1-2H2,(H,4,5,6)
InChIKeyLKHVIOBYWQOAOA-UHFFFAOYSA-N
MW188.29 g/mol
LogP0.45
Rot. Bonds3

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

1,3-bis(sulfanyl)propane-1-sulfonic acid (PubChem CID 14919059) has the molecular formula C3H8O3S3 and a molecular weight of 188.29 g/mol. Its IUPAC name is 1,3-bis(sulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,3-bis(sulfanyl)propane-1-sulfonic acid
PubChem CID14919059
Molecular FormulaC3H8O3S3
Molecular Weight188.29 g/mol
Exact Mass187.96
IUPAC Name1,3-bis(sulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(S)CCS
InChIInChI=1S/C3H8O3S3/c4-9(5,6)3(8)1-2-7/h3,7-8H,1-2H2,(H,4,5,6)
InChIKeyLKHVIOBYWQOAOA-UHFFFAOYSA-N
XLogP0.45
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 ≤ 50.45
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(sulfanyl)propane-1-sulfonic acid?
The IUPAC name of 1,3-bis(sulfanyl)propane-1-sulfonic acid (CID 14919059) is 1,3-bis(sulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 1,3-bis(sulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 1,3-bis(sulfanyl)propane-1-sulfonic acid is O=S(=O)(O)C(S)CCS.
What is the InChIKey of 1,3-bis(sulfanyl)propane-1-sulfonic acid?
The InChIKey is LKHVIOBYWQOAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S3/c4-9(5,6)3(8)1-2-7/h3,7-8H,1-2H2,(H,4,5,6).
What are the key properties of 1,3-bis(sulfanyl)propane-1-sulfonic acid?
1,3-bis(sulfanyl)propane-1-sulfonic acid has a molecular weight of 188.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(sulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 14919059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).