sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate

C3H7NaO3S3 — CID 23666445

IUPACsodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])C[C@@H](S)CS.[Na+]
InChIInChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);/q;+1/p-1/t3-;/m0./s1
InChIKeyFGGPAWQCCGEWTJ-DFWYDOINSA-M
MW210.28 g/mol
LogP-3.24
Rot. Bonds3

About sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate

sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate (PubChem CID 23666445) has the molecular formula C3H7NaO3S3 and a molecular weight of 210.28 g/mol. Its IUPAC name is sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate
PubChem CID23666445
Molecular FormulaC3H7NaO3S3
Molecular Weight210.28 g/mol
Exact Mass209.95
IUPAC Namesodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])C[C@@H](S)CS.[Na+]
InChIInChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);/q;+1/p-1/t3-;/m0./s1
InChIKeyFGGPAWQCCGEWTJ-DFWYDOINSA-M
XLogP-3.24
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate?
The IUPAC name of sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate (CID 23666445) is sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate.
What is the SMILES notation for sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate?
The canonical SMILES for sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate is O=S(=O)([O-])C[C@@H](S)CS.[Na+].
What is the InChIKey of sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate?
The InChIKey is FGGPAWQCCGEWTJ-DFWYDOINSA-M. The full InChI is InChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);/q;+1/p-1/t3-;/m0./s1.
What are the key properties of sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate?
sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate has a molecular weight of 210.28 g/mol, XLogP of -3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2,3-bis(sulfanyl)propane-1-sulfonate is sourced from PubChem (CID 23666445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).