sodium 3-sulfopropane-1-thiolate

C3H7NaO3S2 — CID 173070792

IUPACsodium 3-sulfopropane-1-thiolate
SMILESO=S(=O)(O)CCC[S-].[Na+]
InChIInChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);/q;+1/p-1
InChIKeyFRTIVUOKBXDGPD-UHFFFAOYSA-M
MW178.21 g/mol
LogP-3.18
Rot. Bonds3

About sodium 3-sulfopropane-1-thiolate

sodium 3-sulfopropane-1-thiolate (PubChem CID 173070792) has the molecular formula C3H7NaO3S2 and a molecular weight of 178.21 g/mol. Its IUPAC name is sodium 3-sulfopropane-1-thiolate.

Molecular Properties

Compound Namesodium 3-sulfopropane-1-thiolate
PubChem CID173070792
Molecular FormulaC3H7NaO3S2
Molecular Weight178.21 g/mol
Exact Mass177.97
IUPAC Namesodium 3-sulfopropane-1-thiolate
SMILESO=S(=O)(O)CCC[S-].[Na+]
InChIInChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);/q;+1/p-1
InChIKeyFRTIVUOKBXDGPD-UHFFFAOYSA-M
XLogP-3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-3.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium 3-sulfopropane-1-thiolate 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 3-sulfopropane-1-thiolate?
The IUPAC name of sodium 3-sulfopropane-1-thiolate (CID 173070792) is sodium 3-sulfopropane-1-thiolate.
What is the SMILES notation for sodium 3-sulfopropane-1-thiolate?
The canonical SMILES for sodium 3-sulfopropane-1-thiolate is O=S(=O)(O)CCC[S-].[Na+].
What is the InChIKey of sodium 3-sulfopropane-1-thiolate?
The InChIKey is FRTIVUOKBXDGPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 3-sulfopropane-1-thiolate?
sodium 3-sulfopropane-1-thiolate has a molecular weight of 178.21 g/mol, XLogP of -3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-sulfopropane-1-thiolate is sourced from PubChem (CID 173070792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).