sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate

C3H9NaO4S3 — CID 175397530

IUPACsodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])CCC(S)S.[Na+]
InChIInChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-1-3(7)8;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
InChIKeyGXOLMAAIERJBQB-UHFFFAOYSA-M
MW228.29 g/mol
LogP-3.71
Rot. Bonds3

About sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate

sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate (PubChem CID 175397530) has the molecular formula C3H9NaO4S3 and a molecular weight of 228.29 g/mol. Its IUPAC name is sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate
PubChem CID175397530
Molecular FormulaC3H9NaO4S3
Molecular Weight228.29 g/mol
Exact Mass227.96
IUPAC Namesodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])CCC(S)S.[Na+]
InChIInChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-1-3(7)8;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
InChIKeyGXOLMAAIERJBQB-UHFFFAOYSA-M
XLogP-3.71
TPSA88.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-3.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

lithium 3-methylbutane-1-sulfonate
CID 122481809
dilithium;ethane-1,2-disulfonate
CID 87246309
bis(3-methylbutane-1-sulfonate);nickel(2+)
CID 18692785
ethane-1,2-disulfonate;silver
CID 87079782
strontium ethane-1,2-disulfonate
CID 87366284
sodium 3-butylheptane-1-sulfonate
CID 175269383
3-methylpentane-1-sulfonate
CID 22945238
disodium;decane-1,10-disulfonate
CID 87519177
sodium;methanethiol;propane-1-sulfonate
CID 175220248
sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
CID 174053492
sodium;ethanesulfonate;hydrate
CID 23680479
sodium;3-hydroxypropane-1-sulfonate;hydrate
CID 141444099

Frequently Asked Questions

What is the IUPAC name of sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate?
The IUPAC name of sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate (CID 175397530) is sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate.
What is the SMILES notation for sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate?
The canonical SMILES for sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate is O.O=S(=O)([O-])CCC(S)S.[Na+].
What is the InChIKey of sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate?
The InChIKey is GXOLMAAIERJBQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-1-3(7)8;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1.
What are the key properties of sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate?
sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate has a molecular weight of 228.29 g/mol, XLogP of -3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate is sourced from PubChem (CID 175397530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).