sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate

C3H7NaO4S2 — CID 23663670

IUPACsodium 2-hydroxy-3-sulfanylpropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CS.[Na+]
InChIInChI=1S/C3H8O4S2.Na/c4-3(1-8)2-9(5,6)7;/h3-4,8H,1-2H2,(H,5,6,7);/q;+1/p-1
InChIKeyWBZSEACLCTWMGY-UHFFFAOYSA-M
MW194.21 g/mol
LogP-4.17
Rot. Bonds3

About sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate

sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate (PubChem CID 23663670) has the molecular formula C3H7NaO4S2 and a molecular weight of 194.21 g/mol. Its IUPAC name is sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-sulfanylpropane-1-sulfonate
PubChem CID23663670
Molecular FormulaC3H7NaO4S2
Molecular Weight194.21 g/mol
Exact Mass193.97
IUPAC Namesodium 2-hydroxy-3-sulfanylpropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CS.[Na+]
InChIInChI=1S/C3H8O4S2.Na/c4-3(1-8)2-9(5,6)7;/h3-4,8H,1-2H2,(H,5,6,7);/q;+1/p-1
InChIKeyWBZSEACLCTWMGY-UHFFFAOYSA-M
XLogP-4.17
TPSA77.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-4.17
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate (CID 23663670) is sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate is O=S(=O)([O-])CC(O)CS.[Na+].
What is the InChIKey of sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate?
The InChIKey is WBZSEACLCTWMGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O4S2.Na/c4-3(1-8)2-9(5,6)7;/h3-4,8H,1-2H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate?
sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate has a molecular weight of 194.21 g/mol, XLogP of -4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate is sourced from PubChem (CID 23663670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).